2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 572197
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CC2CCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(11-17-5-2-1-3-6-17)24-15-19-8-9-20(24)16-23(14-19)13-18-7-4-10-22-12-18/h4,7,10,12,17,19-20H,1-3,5-6,8-9,11,13-16H2/t19-,20+/m0/s1
• InChIKey: BAFLNRQPPPWUJL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(cyclohexylacetyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25381446
• LogD (pH = 7.4): 2.0072184
• Log P: 2.643174
• 摩尔折射率: 100.3638 cm^3
• 极化性: 39.44531 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4