8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 704414
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1c([nH]nc1C)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(2)12-24-13-20(11-19(24)26)7-9-23(10-8-20)18(25)6-5-17-15(3)21-22-16(17)4/h14H,5-13H2,1-4H3,(H,21,22)
• InChIKey: DONFDAVAUSUQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0119382
• LogD (pH = 7.4): 1.0153223
• Log P: 1.0153656
• 摩尔折射率: 103.3161 cm^3
• 极化性: 39.250465 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5