8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 834363
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]nc(c1C)CC)C
• InChI: InChI=1S/C19H30N4O3/c1-5-7-13(3)23-12-19(26-18(23)25)8-10-22(11-9-19)17(24)16-14(4)15(6-2)20-21-16/h13H,5-12H2,1-4H3,(H,20,21)
• InChIKey: KAKGJZHWZBLIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.71141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2063463
• LogD (pH = 7.4): 2.206438
• Log P: 2.2064602
• 摩尔折射率: 100.3132 cm^3
• 极化性: 37.927124 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.52
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5