N-({8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 380807
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCC2(OC(CNC(=O)C3OCCC3)CC2)CC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C24H36N2O5/c1-17-20(28-2)7-6-18(22(17)29-3)16-26-12-10-24(11-13-26)9-8-19(31-24)15-25-23(27)21-5-4-14-30-21/h6-7,19,21H,4-5,8-16H2,1-3H3,(H,25,27)
• InChIKey: ADYCOUFTJMAKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({8-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxolane-2-carboxamide
• 别名: N-{[8-(2,4-dimethoxy-3-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.215232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86262846
• LogD (pH = 7.4): 0.9024135
• Log P: 1.9287359
• 摩尔折射率: 119.2779 cm^3
• 极化性: 46.697224 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.78
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5