N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 390559
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)CN1CC2(CC1=O)CCN(CC2)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H29N5O2/c1-4-22(12-15-10-19-21(3)11-15)17(25)13-23-14-18(9-16(23)24)5-7-20(2)8-6-18/h10-11H,4-9,12-14H2,1-3H3
• InChIKey: CLLCGEBXQROHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-ethyl-2-{8-methyl-3-oxo-2,8-diazaspiro[4.5]decan-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-ethyl-2-(8-methyl-3-oxo-2,8-diazaspiro[4.5]dec-2-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.432838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.892774
• LogD (pH = 7.4): -2.257551
• Log P: -0.7423219
• 摩尔折射率: 108.514 cm^3
• 极化性: 37.179295 Å^3
• 极化表面积: 61.68 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: -0.17
• LOG S: -2.9
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5