(1R,5R)-N,N-dimethyl-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 786679
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(CC(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(Nc1ccccc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)18(24)22-11-14-8-9-16(12-22)21(10-14)13-17(23)19-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,19,23)/t14-,16-/m1/s1
• InChIKey: WRSMAAVXEGKUEX-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-anilino-2-oxoethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26294902
• LogD (pH = 7.4): 0.7976898
• Log P: 0.86036134
• 摩尔折射率: 94.9628 cm^3
• 极化性: 36.040302 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3