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

• ChemBase编号: 351193
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1c(C)cccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1ccccc1C
• InChI: InChI=1S/C21H21NO5/c1-13-4-2-3-5-14(13)9-20(23)22-10-16(17(11-22)21(24)25)15-6-7-18-19(8-15)27-12-26-18/h2-8,16-17H,9-12H2,1H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: AOCRBRFLCMODAZ-DLBZAZTESA-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-methylphenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(2-methylphenyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[(2-methylphenyl)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9974866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1593888
• LogD (pH = 7.4): -0.48922572
• Log P: 2.6712847
• 摩尔折射率: 97.9828 cm^3
• 极化性: 38.052757 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4