2-({6-hydroxy-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 692523
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)N2CC(CN(Cc3c(c(=O)c(c[nH]3)C)C)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H27N3O4/c1-12-7-19-15(13(2)16(12)24)10-20-5-6-21(9-14(23)8-20)17(25)18(11-22)3-4-18/h7,14,22-23H,3-6,8-11H2,1-2H3,(H,19,24)
• InChIKey: LFFDPFJOMHPUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-hydroxy-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({6-hydroxy-4-[1-(hydroxymethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-[(6-hydroxy-4-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-1-yl)methyl]-3,5-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 13.722614
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4699858
• LogD (pH = 7.4): -0.6087559
• Log P: -0.5725198
• 摩尔折射率: 95.3789 cm^3
• 极化性: 36.43377 Å^3
• 极化表面积: 93.11 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: 3
• Log P: -0.98
• LOG S: -2.22
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 4