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

• ChemBase编号: 684447
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O4/c1-2-13-3-5-15(21-8-13)9-22-10-16(17(11-22)20(23)24)14-4-6-18-19(7-14)26-12-25-18/h3-8,16-17H,2,9-12H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: OXNRAHFXCBQSPV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.948571
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08523747
• LogD (pH = 7.4): -0.13288225
• Log P: -0.08596863
• 摩尔折射率: 95.5242 cm^3
• 极化性: 37.457043 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.62
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5