(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 723712
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(CCOC)C)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H24N2O6/c1-19(5-6-24-2)10-17(21)20-8-13(14(9-20)18(22)23)12-3-4-15-16(7-12)26-11-25-15/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: WCCUDRQHSQMJEA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[N-(2-methoxyethyl)-N-methylglycyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5964384
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5211356
• LogD (pH = 7.4): -2.830102
• Log P: -2.5259137
• 摩尔折射率: 92.6922 cm^3
• 极化性: 36.34628 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7