3-methyl-7-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 850922
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O4/c1-20-11-18(26-17(20)25)8-5-9-21(12-18)16(24)14-10-15(23)22(19-14)13-6-3-2-4-7-13/h2-4,6-7,10,19H,5,8-9,11-12H2,1H3
• InChIKey: BOIIPRRIPYYSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 5.0102644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.112663895
• LogD (pH = 7.4): -0.77209693
• Log P: 0.42547938
• 摩尔折射率: 104.2825 cm^3
• 极化性: 35.51209 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 2