(3S,4R)-4-(3-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 737578
• 分子式: C20H21NO4S
• 平均质量: 371.45004
• 单一同位素质量: 371.11912916
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H21NO4S/c1-25-14-7-5-6-13(10-14)16-11-21(12-17(16)20(23)24)19(22)15-8-3-4-9-18(15)26-2/h3-10,16-17H,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: SDAYAXKWHJBORN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[2-(methylthio)benzoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.997439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5130665
• LogD (pH = 7.4): -0.13552852
• Log P: 3.0250103
• 摩尔折射率: 102.3454 cm^3
• 极化性: 39.15839 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5