(1R,5S,8R)-N,N-dimethyl-3-(quinolin-6-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 475424
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H25N3/c1-21(2)19-16-6-7-17(19)13-22(12-16)11-14-5-8-18-15(10-14)4-3-9-20-18/h3-5,8-10,16-17,19H,6-7,11-13H2,1-2H3/t16-,17+,19+
• InChIKey: HCWQITYPVNVONV-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-(quinolin-6-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-(quinolin-6-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-(quinolin-6-ylmethyl)-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): -1.9273313
• LogD (pH = 7.4): -0.36954847
• Log P: 2.5940247
• 摩尔折射率: 91.0037 cm^3
• 极化性: 37.05979 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: 2.37
• LOG S: -2.37
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3