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

• ChemBase编号: 449788
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4c(OC)cccc4)CC3)CC2)cocc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccoc1
• InChI: InChI=1S/C22H28N2O4/c1-26-20-5-3-2-4-17(20)15-24-11-9-22(10-12-24)8-6-19(28-22)14-23-21(25)18-7-13-27-16-18/h2-5,7,13,16,19H,6,8-12,14-15H2,1H3,(H,23,25)
• InChIKey: FZARBNWQENJUAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82336366
• LogD (pH = 7.4): 0.9098701
• Log P: 2.1237733
• 摩尔折射率: 107.2177 cm^3
• 极化性: 41.322758 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.2
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5