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

• ChemBase编号: 854782
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(CN(C(=O)c2c[nH]c(=O)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)15-11-20(18(24)14-5-6-16(22)19-9-14)8-7-17(23)21(15)10-13-3-4-13/h5-6,9,12-13,15H,3-4,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: WSUJYASMESRCQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3608487
• LogD (pH = 7.4): 0.36060342
• Log P: 0.36085343
• 摩尔折射率: 91.4471 cm^3
• 极化性: 34.863247 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: 0.09
• LOG S: -3.0
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4