(3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 467416
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cscc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccsc1
• InChI: InChI=1S/C19H21NO4S/c1-24-15-4-2-3-14(9-15)16-10-20(11-17(16)19(22)23)18(21)6-5-13-7-8-25-12-13/h2-4,7-9,12,16-17H,5-6,10-11H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: RQXCZSJPYWVYOZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[3-(3-thienyl)propanoyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.654708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6996067
• LogD (pH = 7.4): -0.078012004
• Log P: 2.6019692
• 摩尔折射率: 95.3447 cm^3
• 极化性: 36.845486 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: 3.04
• LOG S: -4.42
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6