2-cyclobutyl-1-{6-hydroxy-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 572979
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CC2CCC2)CC(CN(Cc2nc(c[nH]2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CC1CCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-8-17-15(18-12)11-19-5-6-20(10-14(21)9-19)16(22)7-13-3-2-4-13/h8,13-14,21H,2-7,9-11H2,1H3,(H,17,18)
• InChIKey: AFCROVBLRJWERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-{6-hydroxy-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-{6-hydroxy-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(cyclobutylacetyl)-4-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.8877945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9428932
• LogD (pH = 7.4): -0.17345996
• Log P: -0.14264548
• 摩尔折射率: 84.3331 cm^3
• 极化性: 32.91512 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.16
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4