3-methyl-8-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 434843
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc3c(oc4c3cccc4)cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C21H22N2O3/c1-22-14-21(26-20(22)24)8-10-23(11-9-21)13-15-6-7-19-17(12-15)16-4-2-3-5-18(16)25-19/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: YBLYHRCMWZJSNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylmethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(dibenzo[b,d]furan-2-ylmethyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 摩尔折射率: 99.036 cm^3
• 极化性: 40.7917 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2358132
• LogD (pH = 7.4): 1.495443
• Log P: 2.7178793

Provided by Chembridge

• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.19