(1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 794864
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(22)13-6-8-16(9-7-13)19-18(23)21-10-14-4-5-15(11-21)17(14)20(2)3/h6-9,14-15,17H,4-5,10-11H2,1-3H3,(H,19,23)/t14-,15+,17+
• InChIKey: UEMKENRDLMEJOM-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8R)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(4-acetylphenyl)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.864301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0592334
• LogD (pH = 7.4): -1.1807296
• Log P: 1.4041376
• 摩尔折射率: 92.2756 cm^3
• 极化性: 34.877754 Å^3
• 极化表面积: 52.65 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: 1.54
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3