4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-6-ethyl-2-methylquinoline

• ChemBase编号: 524703
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C20H25N3O/c1-3-14-6-7-18-16(10-14)17(9-13(2)22-18)20(24)23-11-15-5-4-8-21-19(15)12-23/h6-7,9-10,15,19,21H,3-5,8,11-12H2,1-2H3/t15-,19+/m0/s1
• InChIKey: NGGFBQFYDPMPFH-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-6-ethyl-2-methylquinoline
• 别名: 6-ethyl-2-methyl-4-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylcarbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63769335
• LogD (pH = 7.4): 0.39113304
• Log P: 2.5524108
• 摩尔折射率: 95.6616 cm^3
• 极化性: 38.135494 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2