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

• ChemBase编号: 382920
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-15-12-17(22-21-15)18(25)24-11-9-20(14-24)8-5-10-23(19(20)26)13-16-6-3-2-4-7-16/h12,16H,2-11,13-14H2,1H3,(H,21,22)
• InChIKey: WLHBTFNVVYACOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2270179
• LogD (pH = 7.4): 2.2268925
• Log P: 2.2270262
• 摩尔折射率: 101.7528 cm^3
• 极化性: 38.40469 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.69
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3