(1R,5S,8S)-3-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 449152
• 分子式: C19H24ClN3
• 平均质量: 329.86696
• 单一同位素质量: 329.16587546
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1nc2c(cc(cc2)Cl)cc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H24ClN3/c1-22(2)19-14-3-4-15(19)11-23(10-14)12-17-7-5-13-9-16(20)6-8-18(13)21-17/h5-9,14-15,19H,3-4,10-12H2,1-2H3/t14-,15+,19+
• InChIKey: FOUDYUXCARCJIW-QWHZDKJVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-[(6-chloroquinolin-2-yl)methyl]-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): -0.7925425
• LogD (pH = 7.4): 0.3506911
• Log P: 3.2795413
• 摩尔折射率: 95.2863 cm^3
• 极化性: 38.849434 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.02
• LOG S: -3.18
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3