(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 545770
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)[C@@H](C1CCCCC1)O
• Canonical SMILES: O[C@@H](C(=O)N1CCCN(CC1)c1ncccn1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c22-15(14-6-2-1-3-7-14)16(23)20-10-5-11-21(13-12-20)17-18-8-4-9-19-17/h4,8-9,14-15,22H,1-3,5-7,10-13H2/t15-/m1/s1
• InChIKey: BPMFAGOSGMBWGX-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
• 别名: (1R)-1-cyclohexyl-2-oxo-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.929444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4773475
• LogD (pH = 7.4): 1.4795017
• Log P: 1.4795305
• 摩尔折射率: 89.4761 cm^3
• 极化性: 34.004925 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.37
• LOG S: -3.55
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3