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

• ChemBase编号: 413990
• 分子式: C18H18N2O5S
• 平均质量: 374.41092
• 单一同位素质量: 374.09364269
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc3c(OCO3)cc2)C(=O)O)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5S/c1-9-16(26-10(2)19-9)17(21)20-6-12(13(7-20)18(22)23)11-3-4-14-15(5-11)25-8-24-14/h3-5,12-13H,6-8H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: FTMJAAKCGJMCBX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.052001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24227627
• LogD (pH = 7.4): -1.9087707
• Log P: 1.2233651
• 摩尔折射率: 92.9149 cm^3
• 极化性: 35.667538 Å^3
• 极化表面积: 88.96 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3