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

• ChemBase编号: 855058
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1cc(OC)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO4S/c1-25-15-8-5-9-16(10-15)26-13-19(22)21-11-17(18(12-21)20(23)24)14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HCWRUURIAVNLIW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.078248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0995595
• LogD (pH = 7.4): -0.57840806
• Log P: 2.534077
• 摩尔折射率: 101.3214 cm^3
• 极化性: 39.37279 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 3.4
• LOG S: -4.81
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6