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

• ChemBase编号: 577993
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C17H22N2O2/c1-13(20)14-5-7-15(8-6-14)17(21)19-11-3-10-18-9-2-4-16(18)12-19/h5-8,16H,2-4,9-12H2,1H3
• InChIKey: VAIKUPPQEKODNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.864863
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9377105
• LogD (pH = 7.4): -0.29462218
• Log P: 1.2015296
• 摩尔折射率: 83.4593 cm^3
• 极化性: 31.694052 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: -1.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2