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

• ChemBase编号: 380443
• 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(c(c(cc3)OC)OC)OC)CC2)CC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H36N4O5/c1-17-14-20(28(2)27-17)24(30)26-15-19-8-9-25(34-19)10-12-29(13-11-25)16-18-6-7-21(31-3)23(33-5)22(18)32-4/h6-7,14,19H,8-13,15-16H2,1-5H3,(H,26,30)
• InChIKey: BRYYNGIDLYCSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({8-[(2,3,4-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-[(2,3,4-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[8-(2,3,4-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): -1.3044059
• LogD (pH = 7.4): 0.4580174
• Log P: 1.1474167
• 摩尔折射率: 141.0031 cm^3
• 极化性: 49.856712 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: 1.55
• LOG S: -5.56
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5