7-cyclopentyl-2-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 624835
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-14-16(12-21(2)20-14)17(24)22-11-9-19(13-22)8-5-10-23(18(19)25)15-6-3-4-7-15/h12,15H,3-11,13H2,1-2H3
• InChIKey: SGCZHIKEGFOBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(1,3-dimethylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.136933
• LogD (pH = 7.4): 1.1370776
• Log P: 1.1370794
• 摩尔折射率: 107.4508 cm^3
• 极化性: 36.484238 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3