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

• ChemBase编号: 438467
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H19NO5S/c1-11(21)18-4-12(9-26-18)6-20-7-14(15(8-20)19(22)23)13-2-3-16-17(5-13)25-10-24-16/h2-5,9,14-15H,6-8,10H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: AADGCWHYAARZPI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.67
• 极化表面积: 76.07 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.1409788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43115097
• LogD (pH = 7.4): -0.4968265
• Log P: -0.4321323
• 摩尔折射率: 95.8538 cm^3
• 极化性: 37.208572 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5