(3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase编号: 496953
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)Nc2cc(C(=O)NC)c(cc2)Cl)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)NC(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H20ClN3O2/c1-19-16(22)14-8-13(6-7-15(14)18)20-17(23)21-9-11-4-2-3-5-12(11)10-21/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,19,22)(H,20,23)/t11-,12+
• InChIKey: WJRUYXATEQNELD-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC传统名: (3aR,7aS)-N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• 别名: (3aR*,7aS*)-N-{4-chloro-3-[(methylamino)carbonyl]phenyl}-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.841637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2023566
• LogD (pH = 7.4): 2.2023551
• Log P: 2.2023568
• 摩尔折射率: 93.1716 cm^3
• 极化性: 34.12096 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2