2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 648757
• 分子式: C15H21ClN4O3
• 平均质量: 340.80524
• 单一同位素质量: 340.13021823
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c(cn(n1)C)Cl
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C15H21ClN4O3/c1-18-9-11(16)12(17-18)13(22)20-6-4-15(10-20)3-2-5-19(7-8-21)14(15)23/h9,21H,2-8,10H2,1H3
• InChIKey: YEKBVKZXAXFAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrazole-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-7-(2-hydroxyethyl)-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): -0.049200177
• LogD (pH = 7.4): -0.049199678
• Log P: -0.04919967
• 摩尔折射率: 97.1712 cm^3
• 极化性: 32.585705 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: -0.92
• LOG S: -2.21
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3