8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 772643
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(=O)c(co1)OC)CC2)CCOc1ccccc1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O6/c1-27-20-15-29-18(13-19(20)25)14-23-9-7-22(8-10-23)16-24(21(26)30-22)11-12-28-17-5-3-2-4-6-17/h2-6,13,15H,7-12,14,16H2,1H3
• InChIKey: JHHKSNVDYILDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-methoxy-4-oxopyran-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48184115
• LogD (pH = 7.4): 1.5298312
• Log P: 1.5903769
• 摩尔折射率: 111.5624 cm^3
• 极化性: 42.72851 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.35
• 极化表面积: 81.45 Å^2
• 可自由旋转的化学键: 7