1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[(3R)-pyrrolidin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase编号: 747891
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N[C@@H]1CCNC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C1N(CCN2CCCCC2)Cc2c1ccc(c2)C(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-17-6-7-21-13-17)15-4-5-18-16(12-15)14-24(20(18)26)11-10-23-8-2-1-3-9-23/h4-5,12,17,21H,1-3,6-11,13-14H2,(H,22,25)/t17-/m1/s1
• InChIKey: LKXWVAUROHNOHN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[(3R)-pyrrolidin-3-yl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC传统名: 1-oxo-2-[2-(piperidin-1-yl)ethyl]-N-[(3R)-pyrrolidin-3-yl]-3H-isoindole-5-carboxamide
• 别名: 1-oxo-2-(2-piperidin-1-ylethyl)-N-[(3R)-pyrrolidin-3-yl]isoindoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.266227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.369543
• LogD (pH = 7.4): -3.1749556
• Log P: 0.549591
• 摩尔折射率: 102.9116 cm^3
• 极化性: 38.954323 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.54
• LOG S: -2.26
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5