(1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 691058
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C24H29N5/c1-2-7-22(17-29-13-5-12-26-29)21(6-1)16-28-15-20-9-10-24(28)19-27(14-20)18-23-8-3-4-11-25-23/h1-8,11-13,20,24H,9-10,14-19H2/t20-,24+/m0/s1
• InChIKey: SDWAGYQQIQTAKR-GBXCKJPGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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): 0.31525964
• LogD (pH = 7.4): 2.301994
• Log P: 3.072454
• 摩尔折射率: 127.9217 cm^3
• 极化性: 45.38106 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.26
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6