8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 850780
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(OC(=O)N(C2)CCc2ccccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-3-18-16(2)19(24-23-18)20(27)25-13-10-22(11-14-25)15-26(21(28)29-22)12-9-17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3,(H,23,24)
• InChIKey: YTKFXJDIDKEWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.71141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4790068
• LogD (pH = 7.4): 2.4790983
• Log P: 2.4791205
• 摩尔折射率: 111.3884 cm^3
• 极化性: 41.973984 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 2.22
• LOG S: -3.99
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5