2-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 656685
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(=O)Cc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c25-21(12-17-4-2-1-3-5-17)24-15-19-6-7-20(24)16-23(14-19)13-18-8-10-22-11-9-18/h1-5,8-11,19-20H,6-7,12-16H2/t19-,20+/m0/s1
• InChIKey: RBZJYPJNYYQJSR-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(phenylacetyl)-3-(4-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): -0.32114235
• LogD (pH = 7.4): 1.4474801
• Log P: 2.17541
• 摩尔折射率: 99.3084 cm^3
• 极化性: 38.72598 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: 2.13
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4