N-({8-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 476355
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(c(c(cc3)OC)C)C)CC2)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H36N4O3/c1-17-14-22(28(4)27-17)24(30)26-15-21-8-9-25(32-21)10-12-29(13-11-25)16-20-6-7-23(31-5)19(3)18(20)2/h6-7,14,21H,8-13,15-16H2,1-5H3,(H,26,30)
• InChIKey: JGFRGZBXKXOSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({8-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[8-(4-methoxy-2,3-dimethylbenzyl)-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: 14.423688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3882559
• LogD (pH = 7.4): 1.3626169
• Log P: 2.489602
• 摩尔折射率: 138.1591 cm^3
• 极化性: 48.317883 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.24
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5