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

• ChemBase编号: 745594
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)C[C@@H]1CC[C@H](N)CC1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H28N2O3/c1-24-18-5-3-2-4-15(18)16-11-21(12-17(16)19(22)23)10-13-6-8-14(20)9-7-13/h2-5,13-14,16-17H,6-12,20H2,1H3,(H,22,23)/t13-,14+,16-,17+/m0/s1
• InChIKey: QMRMMPZLCBSVNZ-HDEZJCGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.436084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8053498
• LogD (pH = 7.4): -3.0685923
• Log P: -0.8439808
• 摩尔折射率: 93.7168 cm^3
• 极化性: 37.04785 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 2.08
• LOG S: -5.47
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5