1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 866010
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C1(C(=O)N2CC(CN(Cc3ncc[nH]3)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C15H24N4O3/c1-22-11-15(2-3-15)14(21)19-7-6-18(8-12(20)9-19)10-13-16-4-5-17-13/h4-5,12,20H,2-3,6-11H2,1H3,(H,16,17)
• InChIKey: QEVYWMVOYGKGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.612717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7400066
• LogD (pH = 7.4): -1.0206213
• Log P: -0.98881614
• 摩尔折射率: 81.5924 cm^3
• 极化性: 31.872482 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.85
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5