8-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 313584
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C17H26N4O4/c1-4-24-10-9-21-14(11-13(2)18-21)15(22)20-7-5-17(6-8-20)12-19(3)16(23)25-17/h11H,4-10,12H2,1-3H3
• InChIKey: POFWIUJZJZPDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.314569
• LogD (pH = 7.4): -0.31446394
• Log P: -0.3144626
• 摩尔折射率: 103.3608 cm^3
• 极化性: 34.99112 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.58
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5