6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 673660
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C17H23N3O/c1-3-19(2)17(21)13-8-9-16(18-10-13)20-11-14-6-4-5-7-15(14)12-20/h4-5,8-10,14-15H,3,6-7,11-12H2,1-2H3/t14-,15+
• InChIKey: YJALLNOYDKFWNZ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N-methylnicotinamide

理论计算性质

JChem

• 摩尔折射率: 87.2642 cm^3
• 极化性: 31.95812 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2254596
• LogD (pH = 7.4): 2.3108935
• Log P: 2.312108

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.05