3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 634652
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H27N3O2/c1-4-16-13(2)11-15(17(22)19(16)3)18(23)21-10-6-9-20-8-5-7-14(20)12-21/h11,14H,4-10,12H2,1-3H3/t14-/m0/s1
• InChIKey: KQFNPWZDXBZJNH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl]-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.629778
• LogD (pH = 7.4): -1.5682234
• Log P: 0.8087908
• 摩尔折射率: 93.3837 cm^3
• 极化性: 35.156563 Å^3
• 极化表面积: 43.86 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: 1.48
• LOG S: -2.78
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2