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

• ChemBase编号: 674815
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c(c(cc1)OCC)C)OCC
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-4-22-15-7-6-12(17(11(15)3)23-5-2)8-19-9-13-14(10-19)16(13)18(20)21/h6-7,13-14,16H,4-5,8-10H2,1-3H3,(H,20,21)/t13-,14+,16+
• InChIKey: BFLRSQQTRSCYCP-FOLVSLTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 88.3864 cm^3
• 极化性: 34.289124 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3011672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45484716
• LogD (pH = 7.4): -0.47737908
• Log P: -0.45400313

Provided by Chembridge

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.53