1,3-dimethyl-N-{[8-(2-methylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 395467
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)13-23-9-7-19(8-10-23)6-5-16(25-19)12-20-18(24)17-11-15(3)21-22(17)4/h11,14,16H,5-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: YADXEWREXAOIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[8-(2-methylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[8-(2-methylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazole-3-carboxamide
• 别名: N-[(8-isobutyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2525876
• LogD (pH = 7.4): -0.99143857
• Log P: 1.1402606
• 摩尔折射率: 110.7451 cm^3
• 极化性: 38.20665 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4