(1R,5S,6R)-6-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N,N-diethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 842077
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1c(nccc1)Cl)C)CN(C(=O)N(CC)CC)C2
• Canonical SMILES: CCN(C(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1cccnc1Cl)C)CC
• InChI: InChI=1S/C18H27ClN4O/c1-4-22(5-2)18(24)23-11-15-14(16(15)12-23)10-21(3)9-13-7-6-8-20-17(13)19/h6-8,14-16H,4-5,9-12H2,1-3H3/t14-,15-,16+
• InChIKey: RXHWRPPBEDXWGW-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-6-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N,N-diethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6R)-6-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-N,N-diethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-6-{[[(2-chloropyridin-3-yl)methyl](methyl)amino]methyl}-N,N-diethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.690298
• LogD (pH = 7.4): 0.9990509
• Log P: 1.4399981
• 摩尔折射率: 98.7565 cm^3
• 极化性: 37.718464 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6