(1S,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 786327
• 分子式: C18H24ClN5
• 平均质量: 345.86966
• 单一同位素质量: 345.17202347
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H24ClN5/c19-16-9-21-24(12-16)8-7-23-11-15-4-5-18(23)14-22(10-15)13-17-3-1-2-6-20-17/h1-3,6,9,12,15,18H,4-5,7-8,10-11,13-14H2/t15-,18+/m0/s1
• InChIKey: ICJVPUFXLVOIPF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91695225
• LogD (pH = 7.4): 1.1248281
• Log P: 2.0292733
• 摩尔折射率: 107.5903 cm^3
• 极化性: 37.655155 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -0.95
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5