7-(2-methoxyethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 840452
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C16H24N4O3/c1-12-10-13(18-17-12)14(21)20-7-5-16(11-20)4-3-6-19(15(16)22)8-9-23-2/h10H,3-9,11H2,1-2H3,(H,17,18)
• InChIKey: NWCUMQGDUZEWEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.90068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06576013
• LogD (pH = 7.4): 0.065633595
• Log P: 0.065767415
• 摩尔折射率: 87.0513 cm^3
• 极化性: 32.508724 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.54
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3