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

• ChemBase编号: 675502
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1CCOCC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCN1CCOCC1
• InChI: InChI=1S/C19H24N2O6/c22-18(3-4-20-5-7-25-8-6-20)21-10-14(15(11-21)19(23)24)13-1-2-16-17(9-13)27-12-26-16/h1-2,9,14-15H,3-8,10-12H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ORPYWDVISHHVFF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5725424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4505978
• LogD (pH = 7.4): -2.7921667
• Log P: -2.453981
• 摩尔折射率: 95.4226 cm^3
• 极化性: 37.462555 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 5