(1S,6R)-3-methyl-4-oxo-N-(4-phenylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 459476
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-23-14-19-12-11-18(13-20(23)25)24(19)21(26)22-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: WPZYZQVRMMQQOP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-4-oxo-N-(4-phenylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-3-methyl-4-oxo-N-(4-phenylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-biphenyl-4-yl-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.330616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6812003
• LogD (pH = 7.4): 2.6811998
• Log P: 2.6812003
• 摩尔折射率: 101.8393 cm^3
• 极化性: 39.938198 Å^3
• 极化表面积: 52.65 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: 2.68
• LOG S: -4.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2