2-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 647947
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCNC2=O)CC(C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-22-15(11-14(20-22)10-13(2)3)16(23)21-9-7-18(12-21)6-5-8-19-17(18)24/h11,13H,4-10,12H2,1-3H3,(H,19,24)
• InChIKey: CBIVDGKFBHFCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.038037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2675549
• LogD (pH = 7.4): 1.2676331
• Log P: 1.2676342
• 摩尔折射率: 104.5435 cm^3
• 极化性: 35.36963 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.4
• LOG S: -2.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4