(1R,5S,6R)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 466547
• 分子式: C15H18FNO4
• 平均质量: 295.3061232
• 单一同位素质量: 295.12198628
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)c(cc1OC)F
• InChI: InChI=1S/C15H18FNO4/c1-20-12-3-8(11(16)4-13(12)21-2)5-17-6-9-10(7-17)14(9)15(18)19/h3-4,9-10,14H,5-7H2,1-2H3,(H,18,19)/t9-,10+,14+
• InChIKey: ZRHRFAUVWYVDQQ-MSRIBSCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC传统名: (1R,5S,6R)-3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• 别名: (1R*,5S*,6r)-3-(2-fluoro-4,5-dimethoxybenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1804783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5338553
• LogD (pH = 7.4): -1.6463503
• Log P: -1.5363545
• 摩尔折射率: 74.0644 cm^3
• 极化性: 28.588436 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.23
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5