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

• ChemBase编号: 390189
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24ClN3O/c22-18-5-3-4-16(10-18)11-21(26)25-13-17-7-8-20(25)15-24(12-17)14-19-6-1-2-9-23-19/h1-6,9-10,17,20H,7-8,11-15H2/t17-,20+/m0/s1
• InChIKey: VRVUXEQRAYYMNO-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chlorophenyl)acetyl]-3-(2-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): 1.1905217
• LogD (pH = 7.4): 2.6606488
• Log P: 2.8609266
• 摩尔折射率: 103.591 cm^3
• 极化性: 40.57272 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: 2.72
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4