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[4.5]decan-2-one

• ChemBase编号: 575542
• 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)CN(Cc1c3oc4c(c3ccc1)cccc4)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H22N2O3/c1-22-13-21(26-20(22)24)10-5-11-23(14-21)12-15-6-4-8-17-16-7-2-3-9-18(16)25-19(15)17/h2-4,6-9H,5,10-14H2,1H3
• InChIKey: VRBSPWINEMMJPO-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[4.5]decan-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[4.5]decan-2-one
• 别名: 7-(dibenzo[b,d]furan-4-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1085699
• LogD (pH = 7.4): 1.3884805
• Log P: 3.1752822
• 摩尔折射率: 98.8152 cm^3
• 极化性: 40.79284 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: 3.79
• LOG S: -5.09
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 2