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

• ChemBase编号: 758209
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1scnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-10-16(24-8-18-10)7-19-5-12(13(6-19)17(20)21)11-2-3-14-15(4-11)23-9-22-14/h2-4,8,12-13H,5-7,9H2,1H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: KQBVERWHPXPXLI-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2788706
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98809165
• LogD (pH = 7.4): -0.9924128
• Log P: -0.9868002
• 摩尔折射率: 88.1451 cm^3
• 极化性: 34.343967 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.16
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4