8-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 598190
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(OCc3ccccc3)c(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C23H28N2O4/c1-24-17-23(29-22(24)26)10-12-25(13-11-23)15-19-8-9-20(27-2)21(14-19)28-16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-17H2,1-2H3
• InChIKey: WQSPNEOKAWOPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(benzyloxy)-4-methoxybenzyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.552765
• LogD (pH = 7.4): 2.3071625
• Log P: 2.9490085
• 摩尔折射率: 111.4062 cm^3
• 极化性: 43.494682 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.39
• LOG S: -3.98
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6