7-(2-hydroxyethyl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 529891
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)n(ncc1)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnn1C
• InChI: InChI=1S/C15H22N4O3/c1-17-12(3-6-16-17)13(21)19-8-5-15(11-19)4-2-7-18(9-10-20)14(15)22/h3,6,20H,2,4-5,7-11H2,1H3
• InChIKey: ONLBQEUYYMJACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1191087
• LogD (pH = 7.4): -1.1190938
• Log P: -1.1190935
• 摩尔折射率: 92.6159 cm^3
• 极化性: 30.605925 Å^3
• 极化表面积: 78.67 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: 1
• Log P: -2.37
• LOG S: -0.72
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3