1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 393863
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C1(C(=O)N2CC(CN(c3ccncc3)CC2)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCN(CC(C1)O)c1ccncc1
• InChI: InChI=1S/C15H21N3O3/c19-11-15(3-4-15)14(21)18-8-7-17(9-13(20)10-18)12-1-5-16-6-2-12/h1-2,5-6,13,19-20H,3-4,7-11H2
• InChIKey: XDPJHPMIESDUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.345468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6205294
• LogD (pH = 7.4): -1.4689293
• Log P: -0.63766444
• 摩尔折射率: 78.2884 cm^3
• 极化性: 30.008873 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.35
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 3