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

• ChemBase编号: 396767
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1CCC2(O1)CCN(CC2)C(=O)CC(C)C)C
• InChI: InChI=1S/C22H36N4O3/c1-5-6-17-14-19(25(4)24-17)21(28)23-15-18-7-8-22(29-18)9-11-26(12-10-22)20(27)13-16(2)3/h14,16,18H,5-13,15H2,1-4H3,(H,23,28)
• InChIKey: SKNXMVFEPYBLAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.409161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.699987
• LogD (pH = 7.4): 1.7000786
• Log P: 1.7000798
• 摩尔折射率: 124.2765 cm^3
• 极化性: 43.42933 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -6.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4