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

• ChemBase编号: 471463
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C18H26N4O3/c23-15-10-14(19-20-15)17(25)21-9-3-7-18(11-21)8-6-16(24)22(12-18)13-4-1-2-5-13/h10,13H,1-9,11-12H2,(H2,19,20,23)
• InChIKey: VYRHVDQZKRRHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9280214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73144746
• LogD (pH = 7.4): -1.3457325
• Log P: -0.14364079
• 摩尔折射率: 103.9838 cm^3
• 极化性: 35.54296 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.19
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2