8-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 715347
• 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)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C18H20N4O4/c23-15-11-14(20-22(15)13-5-2-1-3-6-13)16(24)21-9-4-7-18(8-10-21)12-19-17(25)26-18/h1-3,5-6,11,20H,4,7-10,12H2,(H,19,25)
• InChIKey: TVQBDKGFZLBDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 5.014845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27363402
• LogD (pH = 7.4): -0.93553936
• Log P: 0.26176304
• 摩尔折射率: 104.2512 cm^3
• 极化性: 35.51209 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 2