2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

• ChemBase编号: 346872
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1nn(c(c1)C)CC(=O)NC
• InChI: InChI=1S/C17H25N5O4/c1-4-20-11-17(26-16(20)25)5-7-21(8-6-17)15(24)13-9-12(2)22(19-13)10-14(23)18-3/h9H,4-8,10-11H2,1-3H3,(H,18,23)
• InChIKey: LNYIQKLEKVNPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide
• IUPAC传统名: 2-(3-{3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}-5-methylpyrazol-1-yl)-N-methylacetamide
• 别名: 2-{3-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• 极化性: 35.622314 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.133161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.838733
• LogD (pH = 7.4): -0.83873004
• Log P: -0.83873
• 摩尔折射率: 105.4295 cm^3

Provided by Chembridge

• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.7