(1S,5R)-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 759927
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H27N5/c1-2-11-24-21(4-1)17-26-14-20-7-10-23(18-26)27(16-20)15-19-5-8-22(9-6-19)28-13-3-12-25-28/h1-6,8-9,11-13,20,23H,7,10,14-18H2/t20-,23+/m0/s1
• InChIKey: BCGYOKNFIFYPAJ-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-1-yl)benzyl]-3-(2-pyridinylmethyl)-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): 0.14196979
• LogD (pH = 7.4): 2.1550605
• Log P: 3.0059395
• 摩尔折射率: 112.7674 cm^3
• 极化性: 44.31485 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: 1.97
• LOG S: -1.3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5