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

• ChemBase编号: 385507
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: c1(c(cc(cc1)OC)OC)CN1CCC2(OC(CNC(=O)C3OCCC3)CC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H34N2O5/c1-27-18-6-5-17(21(14-18)28-2)16-25-11-9-23(10-12-25)8-7-19(30-23)15-24-22(26)20-4-3-13-29-20/h5-6,14,19-20H,3-4,7-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: SIUINDDBPKQYEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.263082
• LogD (pH = 7.4): 0.51044947
• Log P: 1.4153144
• 摩尔折射率: 114.2367 cm^3
• 极化性: 44.933464 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: 2.21
• LOG S: -3.15
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5