[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(8-methoxyquinolin-5-yl)methyl]methylamine

• ChemBase编号: 737225
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C18H23N3O/c1-21(11-16-14-8-19-9-15(14)16)10-12-5-6-17(22-2)18-13(12)4-3-7-20-18/h3-7,14-16,19H,8-11H2,1-2H3/t14-,15+,16+
• InChIKey: KWHIYIPKOCDYDU-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl][(8-methoxyquinolin-5-yl)methyl]methylamine
• 别名: 1-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-yl]-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2983484
• LogD (pH = 7.4): -4.2242217
• Log P: 1.3960674
• 摩尔折射率: 87.8986 cm^3
• 极化性: 35.842056 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.53
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5