7-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 563713
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C15H22N4O3/c1-10-11(13(21)17-16-10)8-12(20)19-7-5-15(9-19)4-3-6-18(2)14(15)22/h3-9H2,1-2H3,(H2,16,17,21)
• InChIKey: SUQWSGYSYKGWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.9188085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4941149
• LogD (pH = 7.4): -1.5996678
• Log P: -1.4925609
• 摩尔折射率: 92.3127 cm^3
• 极化性: 30.765518 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: 0.35
• LOG S: -3.04
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2