N-({8-[(2,3-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 375549
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C23H30N2O5/c1-27-19-6-3-5-17(21(19)28-2)16-25-12-10-23(11-13-25)9-8-18(30-23)15-24-22(26)20-7-4-14-29-20/h3-7,14,18H,8-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: OPMCWTGJHYXBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,3-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2,3-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(2,3-dimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8082498
• LogD (pH = 7.4): 0.964707
• Log P: 1.8861033
• 摩尔折射率: 113.5584 cm^3
• 极化性: 43.85874 Å^3
• 极化表面积: 73.17 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: 2.14
• LOG S: -4.49
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 5