4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 348569
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)N2C[C@H]3N(CCC2)CCC3)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCCN3[C@H](C1)CCC3)c(c(n2)C)C
• InChI: InChI=1S/C21H27N3O/c1-14-7-8-19-18(12-14)20(15(2)16(3)22-19)21(25)24-11-5-10-23-9-4-6-17(23)13-24/h7-8,12,17H,4-6,9-11,13H2,1-3H3/t17-/m0/s1
• InChIKey: YOSJTAISBKWIBF-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]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-2,3,6-trimethylquinoline
• 别名: (9aS)-2-[(2,3,6-trimethyl-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): -0.4803832
• LogD (pH = 7.4): 0.6347405
• Log P: 2.9597497
• 摩尔折射率: 101.6517 cm^3
• 极化性: 39.90182 Å^3
• 极化表面积: 36.44 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: 2.82
• LOG S: -4.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1