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

• ChemBase编号: 438744
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C19H30N4O3/c1-5-21-13-19(26-18(21)25)7-9-22(10-8-19)17(24)16-12-15(11-14(3)4)20-23(16)6-2/h12,14H,5-11,13H2,1-4H3
• InChIKey: XPKKAXBGNSWJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-3,8-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): 1.5213653
• LogD (pH = 7.4): 1.5214435
• Log P: 1.5214444
• 摩尔折射率: 110.8424 cm^3
• 极化性: 37.923214 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5