8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 472568
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC2(OC(=O)N(C2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)4-7-22-11-18(26-17(22)25)5-8-21(9-6-18)15(23)10-14-13(3)19-20-16(14)24/h12H,4-11H2,1-3H3,(H2,19,20,24)
• InChIKey: FSNFYTHWWJLERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.918901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2098699
• LogD (pH = 7.4): -0.31540495
• Log P: -0.20831637
• 摩尔折射率: 107.3885 cm^3
• 极化性: 36.987247 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5