(1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 510446
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)Nc2c(Cc3ccccc3)cccc2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21-18-10-6-11-19(23-21)15-25(14-18)22(27)24-20-12-5-4-9-17(20)13-16-7-2-1-3-8-16/h1-5,7-9,12,18-19H,6,10-11,13-15H2,(H,23,26)(H,24,27)/t18-,19+/m1/s1
• InChIKey: DSJMARWFCFXWSS-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-(2-benzylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.27982
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3951192
• LogD (pH = 7.4): 3.3951187
• Log P: 3.3951192
• 摩尔折射率: 106.3773 cm^3
• 极化性: 40.342068 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3