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

• ChemBase编号: 388659
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(CN(C(=O)c2c(cc(nc2)O)O)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cnc(cc1O)O)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)14-10-20(6-5-17(24)21(14)9-12-3-4-12)18(25)13-8-19-16(23)7-15(13)22/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,19,22,23)
• InChIKey: WXJMHLVNVUFPHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.804011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9592063
• LogD (pH = 7.4): 1.9429954
• Log P: 1.9594208
• 摩尔折射率: 92.8352 cm^3
• 极化性: 35.387157 Å^3
• 极化表面积: 93.97 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: 2
• Log P: -1.44
• LOG S: -1.81
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4