(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 625277
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17NO5S/c1-10-2-5-16(25-10)17(20)19-7-12(13(8-19)18(21)22)11-3-4-14-15(6-11)24-9-23-14/h2-6,12-13H,7-9H2,1H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: TWQPDMNGDCIDIU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.183222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4018625
• LogD (pH = 7.4): -0.30836248
• Log P: 2.7364402
• 摩尔折射率: 90.8364 cm^3
• 极化性: 34.746616 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.01
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3