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

• ChemBase编号: 498193
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO3S/c1-12-5-3-4-6-15(12)16-9-20(10-17(16)19(22)23)8-14-7-18(13(2)21)24-11-14/h3-7,11,16-17H,8-10H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: BLLUPEWGCADJKS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6198807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45558318
• LogD (pH = 7.4): 0.43867615
• Log P: 0.4581996
• 摩尔折射率: 95.1281 cm^3
• 极化性: 36.449528 Å^3
• 极化表面积: 57.61 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: 2.56
• LOG S: -5.96
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5