4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-2-methylquinoline

• ChemBase编号: 612446
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C21H27N3O/c1-3-16-7-8-20-18(13-16)19(12-15(2)22-20)21(25)24-11-5-10-23-9-4-6-17(23)14-24/h7-8,12-13,17H,3-6,9-11,14H2,1-2H3/t17-/m0/s1
• InChIKey: QCBWZEAXPFFJQS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-2-methylquinoline
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-2-methylquinoline
• 别名: (9aS)-2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54195243
• LogD (pH = 7.4): 0.5758751
• Log P: 2.890897
• 摩尔折射率: 101.2115 cm^3
• 极化性: 39.981373 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.89
• LOG S: -4.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2