(3S,4R)-1-(3-methanesulfonamidopropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 507101
• 分子式: C16H22N2O6S
• 平均质量: 370.42068
• 单一同位素质量: 370.11985743
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCNS(=O)(=O)C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O6S/c1-24-14-6-4-3-5-11(14)12-9-18(10-13(12)16(20)21)15(19)7-8-17-25(2,22)23/h3-6,12-13,17H,7-10H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: FRSPFWXXIQYWEM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-methanesulfonamidopropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(3-methanesulfonamidopropanoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[N-(methylsulfonyl)-beta-alanyl]pyrrolidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 113.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7393372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5914156
• LogD (pH = 7.4): -4.119867
• Log P: -0.8306129
• 摩尔折射率: 90.0199 cm^3
• 极化性: 35.85749 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 6