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

• ChemBase编号: 433766
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC2(OC(=O)N(C2)CC(CC)CC)CC1
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)[nH][nH]c1=O)CC
• InChI: InChI=1S/C19H30N4O4/c1-4-14(5-2)11-23-12-19(27-18(23)26)6-8-22(9-7-19)16(24)10-15-13(3)20-21-17(15)25/h14H,4-12H2,1-3H3,(H2,20,21,25)
• InChIKey: AYKQNWHQTVSCNE-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化性: 38.817963 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.918901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3126525
• LogD (pH = 7.4): 0.20711744
• Log P: 0.31420603
• 摩尔折射率: 111.9125 cm^3

Provided by Chembridge

• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.51