N-[(8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide

• ChemBase编号: 514098
• 分子式: C28H38N2O4
• 平均质量: 466.61232
• 单一同位素质量: 466.28315771
• SMILES: C(=O)(NCC1OC2(CCN(Cc3cc(c(OCc4ccccc4)cc3)OC)CC2)CC1)C(C)C
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCC2(CC1)CCC(O2)CNC(=O)C(C)C
• InChI: InChI=1S/C28H38N2O4/c1-21(2)27(31)29-18-24-11-12-28(34-24)13-15-30(16-14-28)19-23-9-10-25(26(17-23)32-3)33-20-22-7-5-4-6-8-22/h4-10,17,21,24H,11-16,18-20H2,1-3H3,(H,29,31)
• InChIKey: LCZZGBHXVFEHBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(8-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methylpropanamide
• 别名: N-({8-[4-(benzyloxy)-3-methoxybenzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.750574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1267648
• LogD (pH = 7.4): 2.888934
• Log P: 3.9396775
• 摩尔折射率: 134.311 cm^3
• 极化性: 52.704353 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.86
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7