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

• ChemBase编号: 356658
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3cc(c(c(c3)OC)OC)OC)CC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)c2ccn(n2)C)cc(c1OC)OC
• InChI: InChI=1S/C24H34N4O5/c1-27-10-6-19(26-27)23(29)25-15-18-5-7-24(33-18)8-11-28(12-9-24)16-17-13-20(30-2)22(32-4)21(14-17)31-3/h6,10,13-14,18H,5,7-9,11-12,15-16H2,1-4H3,(H,25,29)
• InChIKey: RTVUIKKGMMREQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2378324
• LogD (pH = 7.4): 0.533805
• Log P: 1.4818958
• 摩尔折射率: 136.1621 cm^3
• 极化性: 48.10153 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: 1.28
• LOG S: -4.96
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5