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

• ChemBase编号: 526617
• 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)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O6S/c1-24-12-5-3-4-11(8-12)13-9-18(10-14(13)16(20)21)15(19)6-7-17-25(2,22)23/h3-5,8,13-14,17H,6-7,9-10H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: SQSFWQFBUORTCH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7383006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5924175
• LogD (pH = 7.4): -4.120307
• Log P: -0.8306129
• 摩尔折射率: 90.0199 cm^3
• 极化性: 35.857346 Å^3
• 极化表面积: 113.01 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: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.44
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 6