(1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 789015
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)Nc2ccc(cc2)C2CCCCC2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20-17-7-4-8-19(22-20)14-24(13-17)21(26)23-18-11-9-16(10-12-18)15-5-2-1-3-6-15/h9-12,15,17,19H,1-8,13-14H2,(H,22,25)(H,23,26)/t17-,19+/m1/s1
• InChIKey: JELALEJGMZVTTM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-(4-cyclohexylphenyl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56258
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4183142
• LogD (pH = 7.4): 3.418314
• Log P: 3.4183145
• 摩尔折射率: 102.8317 cm^3
• 极化性: 39.226574 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2