3-methyl-7-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 433961
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c3oc4c(c3ccc1)cccc4)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H20N2O3/c1-21-12-20(25-19(21)23)9-10-22(13-20)11-14-5-4-7-16-15-6-2-3-8-17(15)24-18(14)16/h2-8H,9-13H2,1H3
• InChIKey: SZNAKMBWYYKKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(dibenzo[b,d]furan-4-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6296418
• LogD (pH = 7.4): 0.86197186
• Log P: 2.6579194
• 摩尔折射率: 94.1706 cm^3
• 极化性: 38.94704 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.65
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2