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

• ChemBase编号: 619672
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1CC)C)C
• InChI: InChI=1S/C19H30N4O3/c1-5-7-15(4)22-13-19(26-18(22)25)8-10-21(11-9-19)17(24)16-12-14(3)20-23(16)6-2/h12,15H,5-11,13H2,1-4H3
• InChIKey: XYHKUTRMCUUCDX-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 可自由旋转的化学键: 5
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4728744
• LogD (pH = 7.4): 1.4729855
• Log P: 1.4729869
• 摩尔折射率: 110.6097 cm^3
• 极化性: 37.923637 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5