![CAS 2007917-26-0 4-{3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyaniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2007917-26-0.png)
CAS RN: 2007917-26-0
4-{3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyaniline
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2007917-26-0
- Purity/Analytical Methods: >99.0%
2007917-26-0 / 4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyaniline
Basic Information
CAS
2007917-26-0
Multi CAS
No
Molecular Formula
C16H25N3O
Molecular Weight
275.390000
Exact Mass
275.199762
SMILES
COC1=C(C=CC(=C1)N2CCC3(CCNCC3)CC2)N
InChI
InChI=1S/C16H25N3O/c1-20-15-12-13(2-3-14(15)17)19-10-6-16(7-11-19)4-8-18-9-5-16/h2-3,12,18H,4-11,17H2,1H3
InChIKey
ORJHAMWXAXMVHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.39
TPSA
50.52
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2
Consensus LogP
2.08
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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