6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinoline

• ChemBase编号: 788952
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H20N2O/c1-13-4-5-16-11-21(12-17(16)9-13)19(22)15-6-7-18-14(10-15)3-2-8-20-18/h2-4,6-8,10,16-17H,5,9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: YETWYOXQDNSKRI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]quinoline
• IUPAC传统名: 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]quinoline
• 别名: 6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8582163
• LogD (pH = 7.4): 2.8713171
• Log P: 2.8714871
• 摩尔折射率: 88.1337 cm^3
• 极化性: 34.69112 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: 2.65
• LOG S: -3.6
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1