7-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 505153
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(C1)OC(=O)N(C2)C)CC(C)C
• InChI: InChI=1S/C18H28N4O3/c1-5-22-15(10-14(19-22)9-13(2)3)16(23)21-8-6-7-18(12-21)11-20(4)17(24)25-18/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: JTCHTQYTLVUWKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6219605
• LogD (pH = 7.4): 1.6220385
• Log P: 1.6220394
• 摩尔折射率: 105.873 cm^3
• 极化性: 36.089935 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4