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

• ChemBase编号: 834984
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C1(=O)N(CC(=O)N(Cc2cn(nc2)C)CCOC)CC2(O1)CCNCC2
• Canonical SMILES: COCCN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H27N5O4/c1-20-10-14(9-19-20)11-21(7-8-25-2)15(23)12-22-13-17(26-16(22)24)3-5-18-6-4-17/h9-10,18H,3-8,11-13H2,1-2H3
• InChIKey: WLAYWIPLIMVPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.316475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.541122
• LogD (pH = 7.4): -3.603456
• Log P: -1.3438926
• 摩尔折射率: 106.2196 cm^3
• 极化性: 36.793297 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.88
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7