4-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 403856
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN(Cc2c(c(=O)c(c[nH]2)C)C)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-13(2)18-12-22(8-7-19(24)23(18)10-16-5-6-16)11-17-15(4)20(25)14(3)9-21-17/h9,13,16,18H,5-8,10-12H2,1-4H3,(H,21,25)
• InChIKey: JIIGYFPECBSDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.837894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42219123
• LogD (pH = 7.4): 1.9539602
• Log P: 2.19729
• 摩尔折射率: 101.2072 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5