8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 422011
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(CC1)CCCO2)CC(C)C
• InChI: InChI=1S/C19H31N3O2/c1-4-22-17(14-16(20-22)13-15(2)3)18(23)21-10-5-7-19(9-11-21)8-6-12-24-19/h14-15H,4-13H2,1-3H3
• InChIKey: LKOCRWFAURFCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.347437
• LogD (pH = 7.4): 2.347515
• Log P: 2.347516
• 摩尔折射率: 107.378 cm^3
• 极化性: 36.677517 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.89
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4