4-(cyclopropylmethyl)-1-(5-hydroxypyrazine-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 565219
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(CN(C(=O)c2ncc(nc2)O)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)14-10-20(17(24)13-7-19-15(22)8-18-13)6-5-16(23)21(14)9-12-3-4-12/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: FKKWYHWQFATQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-hydroxypyrazine-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-hydroxypyrazine-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-hydroxypyrazin-2-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.694548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78113616
• LogD (pH = 7.4): 0.77899784
• Log P: 0.78116405
• 摩尔折射率: 88.3254 cm^3
• 极化性: 33.89367 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.01
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4