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

• ChemBase编号: 452342
• 分子式: C24H32N2O6
• 平均质量: 444.52068
• 单一同位素质量: 444.22603675
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC2(OC(CNC(=O)c3occc3)CC2)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1)OC
• InChI: InChI=1S/C24H32N2O6/c1-28-20-14-22(30-3)21(29-2)13-17(20)16-26-10-8-24(9-11-26)7-6-18(32-24)15-25-23(27)19-5-4-12-31-19/h4-5,12-14,18H,6-11,15-16H2,1-3H3,(H,25,27)
• InChIKey: GWTCCEPQMFHFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(2,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(2,4,5-trimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6933306
• LogD (pH = 7.4): 1.0649469
• Log P: 1.728432
• 摩尔折射率: 120.0216 cm^3
• 极化性: 46.393787 Å^3
• 极化表面积: 82.4 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: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.37
• 极化表面积: 82.4 Å^2
• 可自由旋转的化学键: 5