(3S,4R)-4-(2-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 676321
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(24-17)11-25-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: UVBDVWPKCCUBCC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4583015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6852039
• LogD (pH = 7.4): -0.07913369
• Log P: 2.7632551
• 摩尔折射率: 98.0824 cm^3
• 极化性: 37.14906 Å^3
• 极化表面积: 70.75 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: 2.7
• LOG S: -4.13
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5