(3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 688792
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22N2O3/c24-20(14-22-10-16-8-4-5-9-17(16)11-22)23-12-18(19(13-23)21(25)26)15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: BKTJSTPNBLHCDK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,3-dihydro-1H-isoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9647362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31922594
• LogD (pH = 7.4): -1.026211
• Log P: -0.31896234
• 摩尔折射率: 99.049 cm^3
• 极化性: 38.27519 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4