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

• ChemBase编号: 832173
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1Cc2c(C1)cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O3/c25-21(10-11-23-12-17-8-4-5-9-18(17)13-23)24-14-19(20(15-24)22(26)27)16-6-2-1-3-7-16/h1-9,19-20H,10-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: KBNWDJCOMFGLQT-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0721707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41194403
• LogD (pH = 7.4): -0.4851436
• Log P: -0.4056012
• 摩尔折射率: 103.7484 cm^3
• 极化性: 40.116695 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5