2-cyclopentyl-8-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 445493
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-2-13-25-18(9-12-22-25)20(27)23-14-5-10-21(15-23)11-8-19(26)24(16-21)17-6-3-4-7-17/h9,12,17H,2-8,10-11,13-16H2,1H3
• InChIKey: TVYODUUOWCFLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(2-propylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8935678
• LogD (pH = 7.4): 1.8935822
• Log P: 1.8935825
• 摩尔折射率: 116.4046 cm^3
• 极化性: 40.23755 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.83
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4