(2S,4S,5R)-2-ethyl-4-(3-hydroxyazetidine-1-carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 678432
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1([C@@](C[C@H](C(=O)N2CC(C2)O)[C@@H]1c1ccc(cc1)OC)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N1CC(C1)O)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-4-19(18(24)25)9-15(17(23)21-10-13(22)11-21)16(20(19)2)12-5-7-14(26-3)8-6-12/h5-8,13,15-16,22H,4,9-11H2,1-3H3,(H,24,25)/t15-,16-,19-/m0/s1
• InChIKey: OLTRLLKMAGMNEZ-BXWFABGCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-4-(3-hydroxyazetidine-1-carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-4-(3-hydroxyazetidine-1-carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-4-[(3-hydroxyazetidin-1-yl)carbonyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2858357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6457914
• LogD (pH = 7.4): -1.6464771
• Log P: -1.6457958
• 摩尔折射率: 95.0373 cm^3
• 极化性: 37.394184 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -4.56
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5