(1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 569771
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: C(=O)(N1[C@@H]2CN(CC[C@H]1CC2)C)Nc1cc(c2cc(Cl)ccc2)ccc1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O/c1-24-11-10-19-8-9-20(14-24)25(19)21(26)23-18-7-3-5-16(13-18)15-4-2-6-17(22)12-15/h2-7,12-13,19-20H,8-11,14H2,1H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: HDBCUUYPOGAHLU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[3-(3-chlorophenyl)phenyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(3'-chlorobiphenyl-3-yl)-3-methyl-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225806
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2297933
• LogD (pH = 7.4): 2.9963293
• Log P: 4.008444
• 摩尔折射率: 107.129 cm^3
• 极化性: 42.121704 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2