2-{spiro[2.5]octan-1-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 421415
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c12nc(C3C4(C3)CCCCC4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CC21CCCCC2
• InChI: InChI=1S/C15H21N3O/c19-14-12-11(5-4-8-16-14)17-13(18-12)10-9-15(10)6-2-1-3-7-15/h10H,1-9H2,(H,16,19)(H,17,18)
• InChIKey: PTYWOEPHWGNXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{spiro[2.5]octan-1-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{spiro[2.5]octan-1-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-spiro[2.5]oct-1-yl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.742603
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9158043
• LogD (pH = 7.4): 1.9215776
• Log P: 1.9234005
• 摩尔折射率: 73.4224 cm^3
• 极化性: 27.980585 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.21
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1