4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2,6-dimethylquinoline

• ChemBase编号: 599187
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(C)cc2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H22N2O/c1-13-7-8-19-17(9-13)18(10-14(2)21-19)20(23)22-11-15-5-3-4-6-16(15)12-22/h3-4,7-10,15-16H,5-6,11-12H2,1-2H3/t15-,16+
• InChIKey: MJMBLDCSJCVTPT-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2677839
• LogD (pH = 7.4): 3.2728524
• Log P: 3.2729173
• 摩尔折射率: 93.4844 cm^3
• 极化性: 36.37988 Å^3
• 极化表面积: 33.2 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: 3.16
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1