4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 475159
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)16-11-21(9-8-17(23)22(16)10-14-5-6-14)19(25)15-7-4-13(3)20-18(15)24/h4,7,12,14,16H,5-6,8-11H2,1-3H3,(H,20,24)
• InChIKey: UCMPQDJYXXFUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.75141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71511227
• LogD (pH = 7.4): 0.71494406
• Log P: 0.71511537
• 摩尔折射率: 97.3413 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4