(3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 703057
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO4S/c22-10-11-26-16-8-6-15(7-9-16)19(23)21-12-17(18(13-21)20(24)25)14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: MNQHCRAJUDSBMS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{4-[(2-hydroxyethyl)thio]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.02386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74630284
• LogD (pH = 7.4): -0.9123326
• Log P: 2.2328942
• 摩尔折射率: 102.3777 cm^3
• 极化性: 39.100075 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.59
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6