(1R,5S,6S)-3-{[3-(difluoromethoxy)phenyl]methyl}-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 336591
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cc(OC(F)F)ccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cccc(c1)OC(F)F)C
• InChI: InChI=1S/C17H22F2N2O3/c1-20(5-6-22)16(23)15-13-9-21(10-14(13)15)8-11-3-2-4-12(7-11)24-17(18)19/h2-4,7,13-15,17,22H,5-6,8-10H2,1H3/t13-,14+,15+
• InChIKey: GVZKSDOZIHEQNY-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-3-{[3-(difluoromethoxy)phenyl]methyl}-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6S)-3-{[3-(difluoromethoxy)phenyl]methyl}-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-[3-(difluoromethoxy)benzyl]-N-(2-hydroxyethyl)-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7951442
• LogD (pH = 7.4): -0.044741467
• Log P: 1.0842302
• 摩尔折射率: 85.3016 cm^3
• 极化性: 32.66738 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6