2-(2-hydroxypropyl)-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512185
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(O)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)C)CCC1=O)O
• InChI: InChI=1S/C17H26N4O3/c1-12-9-14(19-18-12)16(24)20-7-5-17(6-8-20)4-3-15(23)21(11-17)10-13(2)22/h9,13,22H,3-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: WIDHUDDMVGPEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(3-methyl-1H-pyrazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(5-methyl-2H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.847747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7623741
• LogD (pH = 7.4): -0.76370054
• Log P: -0.7621901
• 摩尔折射率: 90.9594 cm^3
• 极化性: 34.266224 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.85
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3