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

• ChemBase编号: 546912
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(CC(c4ccccc4)C)C3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N4O3/c1-15(17-6-4-3-5-7-17)13-25-14-21(28-20(25)27)8-10-24(11-9-21)19(26)18-12-16(2)22-23-18/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: RAECAGXSDWBWMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6299524
• LogD (pH = 7.4): 1.6286252
• Log P: 1.630136
• 摩尔折射率: 106.1919 cm^3
• 极化性: 40.212547 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.34
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4