(1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 485510
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)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)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C18H27N3O/c1-19(2)16-7-5-6-13(10-16)18(22)21-11-14-8-9-15(12-21)17(14)20(3)4/h5-7,10,14-15,17H,8-9,11-12H2,1-4H3/t14-,15+,17+
• InChIKey: NXFDTYGMWHWHBV-QLPKVWCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[3-(dimethylamino)benzoyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5696657
• LogD (pH = 7.4): -0.68400514
• Log P: 1.9010094
• 摩尔折射率: 91.8401 cm^3
• 极化性: 34.62764 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.4
• LOG S: -2.59
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3