2-[(2R)-3-hydroxy-2-methylpropyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 736187
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c12c([nH]c(n1)C[C@H](CO)C)CC(CNC2=O)(C)C
• Canonical SMILES: OC[C@@H](Cc1nc2c([nH]1)CC(CNC2=O)(C)C)C
• InChI: InChI=1S/C13H21N3O2/c1-8(6-17)4-10-15-9-5-13(2,3)7-14-12(18)11(9)16-10/h8,17H,4-7H2,1-3H3,(H,14,18)(H,15,16)/t8-/m1/s1
• InChIKey: IUJNKQTVHRJMET-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R)-3-hydroxy-2-methylpropyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(2R)-3-hydroxy-2-methylpropyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(2R)-3-hydroxy-2-methylpropyl]-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.900594
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.49193808
• LogD (pH = 7.4): 0.50158936
• Log P: 0.50293046
• 摩尔折射率: 69.4966 cm^3
• 极化性: 26.393682 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 0.55
• LOG S: -1.5
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3