(3S,4R)-4-(2,3-dimethoxyphenyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 327453
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: [C@@H]1([C@H](c2c(c(OC)ccc2)OC)CN(C1)C[C@@H]1CC[C@H](N)CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC)[C@@H]1CN(C[C@H]1C(=O)O)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H30N2O4/c1-25-18-5-3-4-15(19(18)26-2)16-11-22(12-17(16)20(23)24)10-13-6-8-14(21)9-7-13/h3-5,13-14,16-17H,6-12,21H2,1-2H3,(H,23,24)/t13-,14+,16-,17+/m0/s1
• InChIKey: GXIGLMFEGMOYGL-HDEZJCGLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(cis-4-aminocyclohexyl)methyl]-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.27726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9446084
• LogD (pH = 7.4): -3.0226068
• Log P: -0.875654
• 摩尔折射率: 100.18 cm^3
• 极化性: 39.57218 Å^3
• 极化表面积: 85.02 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: 6
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.54
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 6