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

• ChemBase编号: 498617
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3cc(c(cc3)OC)C)CC2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C23H30N2O4/c1-17-14-18(5-6-20(17)27-2)16-25-11-9-23(10-12-25)8-7-19(29-23)15-24-22(26)21-4-3-13-28-21/h3-6,13-14,19H,7-12,15-16H2,1-2H3,(H,24,26)
• InChIKey: DTNGHEYNBBCTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(4-methoxy-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(4-methoxy-3-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33936706
• LogD (pH = 7.4): 1.4072134
• Log P: 2.557196
• 摩尔折射率: 112.1364 cm^3
• 极化性: 43.089455 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: 2.9
• LOG S: -5.06
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5