(3aR,7aS)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 732451
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19N3O/c1-12-6-7-16-18-15(11-19(16)8-12)17(21)20-9-13-4-2-3-5-14(13)10-20/h2-3,6-8,11,13-14H,4-5,9-10H2,1H3/t13-,14+
• InChIKey: MGUBCCFHIBTZRX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1471364
• LogD (pH = 7.4): 2.1559331
• Log P: 2.1560464
• 摩尔折射率: 84.478 cm^3
• 极化性: 30.921556 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.09
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1