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

• ChemBase编号: 462844
• 分子式: C25H36N4O5
• 平均质量: 472.57714
• 单一同位素质量: 472.26857027
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(cc(c(c3)OC)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C)OC
• InChI: InChI=1S/C25H36N4O5/c1-17-12-20(28(2)27-17)24(30)26-15-19-6-7-25(34-19)8-10-29(11-9-25)16-18-13-22(32-4)23(33-5)14-21(18)31-3/h12-14,19H,6-11,15-16H2,1-5H3,(H,26,30)
• InChIKey: XYAKWIPVNLUBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[8-(2,4,5-trimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423688
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2744706
• LogD (pH = 7.4): 0.48393008
• Log P: 1.1474167
• 摩尔折射率: 141.0031 cm^3
• 极化性: 49.85435 Å^3
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.53
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5