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

• ChemBase编号: 685989
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nn(cc1)CC)C(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-22-10-6-15(19-22)16(23)20-11-7-18(8-12-20)13-21(17(24)25-18)9-5-14(2)3/h6,10,14H,4-5,7-9,11-13H2,1-3H3
• InChIKey: HRQHQUXJIQCMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-ethyl-1H-pyrazole-3-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-ethylpyrazole-3-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-(3-methylbutyl)-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): 1.6779088
• LogD (pH = 7.4): 1.6779101
• Log P: 1.6779101
• 摩尔折射率: 105.8985 cm^3
• 极化性: 36.17021 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: 0.9
• LOG S: -2.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5