2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 847925
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H21N5O/c1-18-7-8-20-13(18)12(9-17-20)14(21)19-6-4-15(11-19)3-2-5-16-10-15/h7-9,16H,2-6,10-11H2,1H3
• InChIKey: PEKANCZZYAOOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6762958
• LogD (pH = 7.4): -2.0614963
• Log P: 0.5480685
• 摩尔折射率: 91.01 cm^3
• 极化性: 30.401806 Å^3
• 极化表面积: 54.57 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: 3
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.18
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 1