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

• ChemBase编号: 733901
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C18H22N2O6/c1-10(21)19-18(2,3)17(24)20-7-12(13(8-20)16(22)23)11-4-5-14-15(6-11)26-9-25-14/h4-6,12-13H,7-9H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+/m0/s1
• InChIKey: LMDXEKAGIWSBSQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-acetamido-2-methylpropanoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(N-acetyl-2-methylalanyl)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9263644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3605242
• LogD (pH = 7.4): -2.980008
• Log P: 0.2197704
• 摩尔折射率: 90.2304 cm^3
• 极化性: 35.367878 Å^3
• 极化表面积: 105.17 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: 2
• Log P: 1.04
• LOG S: -2.73
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 4