7-(2-methoxyethyl)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 325706
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(C1)CCCN(C2=O)CCOC
• InChI: InChI=1S/C19H30N4O3/c1-4-8-23-15(2)16(13-20-23)17(24)22-10-7-19(14-22)6-5-9-21(18(19)25)11-12-26-3/h13H,4-12,14H2,1-3H3
• InChIKey: XTPOGQMRTKRNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68287927
• LogD (pH = 7.4): 0.68292296
• Log P: 0.6829235
• 摩尔折射率: 111.9119 cm^3
• 极化性: 37.923782 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.19
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6