(3S,4S)-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 477118
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCN1C(=O)c2c(C1)cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C19H24N2O4/c1-12(2)15-10-21(11-16(15)19(24)25)17(22)7-8-20-9-13-5-3-4-6-14(13)18(20)23/h3-6,12,15-16H,7-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: YNFGYUGYHGWEDI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1729326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0854572
• LogD (pH = 7.4): -1.7928109
• Log P: 1.2588811
• 摩尔折射率: 93.1321 cm^3
• 极化性: 35.555584 Å^3
• 极化表面积: 77.92 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: 1.03
• LOG S: -2.59
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5