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

• ChemBase编号: 654378
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nn(c(c1)C)C)C(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: CC(=CCN1CCC2(CC1)CCC(O2)CNC(=O)c1nn(c(c1)C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)6-10-24-11-8-20(9-12-24)7-5-17(26-20)14-21-19(25)18-13-16(3)23(4)22-18/h6,13,17H,5,7-12,14H2,1-4H3,(H,21,25)
• InChIKey: YMNVKKKKWTZPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3861527
• LogD (pH = 7.4): 0.22792867
• Log P: 1.7912438
• 摩尔折射率: 116.4278 cm^3
• 极化性: 39.806637 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: 1.23
• LOG S: -5.41
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5