(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 478399
• 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](c2c(OC)cccc2)CN(C1)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-12(21)18-7-13(11-25-18)8-20-9-15(16(10-20)19(22)23)14-5-3-4-6-17(14)24-2/h3-7,11,15-16H,8-10H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: PAGPCQHGPXUAGN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-acetyl-3-thienyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4113426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20983806
• LogD (pH = 7.4): -0.25612912
• Log P: -0.20929198
• 摩尔折射率: 96.5501 cm^3
• 极化性: 37.220573 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.61
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6