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

• ChemBase编号: 750023
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4cc(OC)ccc4)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-18(12-22-23-15)19(26)25-10-8-21(14-25)7-4-9-24(20(21)27)13-16-5-3-6-17(11-16)28-2/h3,5-6,11-12H,4,7-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: HYWFJKFEQSQMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.728871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2253015
• LogD (pH = 7.4): 1.2254806
• Log P: 1.2255033
• 摩尔折射率: 106.8974 cm^3
• 极化性: 40.19295 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: 1.27
• LOG S: -3.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3