1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 584503
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2CCC(=O)N(CC2)CC(C)C)c(cc([nH]1)C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)10-19-8-7-18(6-5-14(19)20)16(21)15-12(3)9-13(4)17-15/h9,11,17H,5-8,10H2,1-4H3
• InChIKey: BMJLHBQRDXUXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-isobutyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.075662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4122897
• LogD (pH = 7.4): 1.41229
• Log P: 1.41229
• 摩尔折射率: 83.9318 cm^3
• 极化性: 31.463245 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.2
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2