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

• ChemBase编号: 464411
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(CN(C(=O)c2cc(=O)c(c[nH]2)OC)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H27N3O4/c1-12(2)15-11-21(7-6-18(24)22(15)10-13-4-5-13)19(25)14-8-16(23)17(26-3)9-20-14/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H,20,23)
• InChIKey: MYXDSZIIDQAVER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.245402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67624336
• LogD (pH = 7.4): 0.6704584
• Log P: 0.6763188
• 摩尔折射率: 99.0429 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.88
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5