![CAS 250685-44-0 8-(1-NAPHTHALENYLMETHYL)-4-OXO-1-PHENYL-1,3,8-TRIAZASPIRO[4.5]DECANE-3-ACETIC ACID, METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/250685-44-0.gif)
CAS RN: 250685-44-0
8-(1-NAPHTHALENYLMETHYL)-4-OXO-1-PHENYL-1,3,8-TRIAZASPIRO[4.5]DECANE-3-ACETIC ACID, METHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS250685-44-0
- Purity/Analytical Methods: >99.0%
250685-44-0 / methyl 2-[8-(naphthalen-2-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
Basic Information
CAS
250685-44-0
Multi CAS
No
Molecular Formula
C27H29N3O3
Molecular Weight
443.500000
Exact Mass
443.220892
SMILES
COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5
InChI
InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
InChIKey
AQMPIDSGLFVVPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
128.71
TPSA
53.09
LogP / Solubility
WLOGP
3.65
MLOGP
3.24
XLogP3
4.5
Consensus LogP
3.8
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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