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

• ChemBase编号: 407970
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H21N3O/c1-12-13(2)21-18-9-14(7-8-17(18)20-12)19(23)22-10-15-5-3-4-6-16(15)11-22/h3-4,7-9,15-16H,5-6,10-11H2,1-2H3/t15-,16+
• InChIKey: WDPPJNDDUMIKSN-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.058968
• LogD (pH = 7.4): 2.0590432
• Log P: 2.0590441
• 摩尔折射率: 90.5058 cm^3
• 极化性: 35.463955 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1