1-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 747235
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C17H22N2O2/c1-13(20)14-5-2-6-15(11-14)17(21)19-10-4-9-18-8-3-7-16(18)12-19/h2,5-6,11,16H,3-4,7-10,12H2,1H3
• InChIKey: BMBDPJJDRHMSOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}phenyl)ethanone
• 别名: 1-[3-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.883349
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.920534
• LogD (pH = 7.4): -0.26594427
• Log P: 1.2015296
• 摩尔折射率: 83.4593 cm^3
• 极化性: 31.693617 Å^3
• 极化表面积: 40.62 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: 1.06
• LOG S: -0.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2