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

• ChemBase编号: 744807
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22ClN3O2/c22-18-5-1-3-15(9-18)10-20(26)25-13-16-6-7-19(25)14-24(12-16)21(27)17-4-2-8-23-11-17/h1-5,8-9,11,16,19H,6-7,10,12-14H2/t16-,19+/m0/s1
• InChIKey: AZWKJKVEFGKMGQ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-chlorophenyl)acetyl]-3-(3-pyridinylcarbonyl)-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): 2.1311119
• LogD (pH = 7.4): 2.1359878
• Log P: 2.1360505
• 摩尔折射率: 104.4423 cm^3
• 极化性: 40.058235 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.43
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3