9-(1-ethyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 385059
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H28N6O2/c1-3-27-18(5-9-24-27)20(29)25-10-7-21(8-11-25)6-4-19(28)26(15-21)14-17-13-22-16(2)12-23-17/h5,9,12-13H,3-4,6-8,10-11,14-15H2,1-2H3
• InChIKey: LAFQHWMAOVJJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-ethyl-1H-pyrazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyrazole-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6376082
• LogD (pH = 7.4): -0.6375793
• Log P: -0.63757896
• 摩尔折射率: 119.9895 cm^3
• 极化性: 41.344784 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.47
• LOG S: -2.15
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4