6-methyl-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 348052
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC2(OCC2)CC1
• Canonical SMILES: Cc1nc(N2CCC3(CC2)CCO3)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N3O2/c1-14-21-17-13-24-18-5-3-2-4-15(18)12-16(17)19(22-14)23-9-6-20(7-10-23)8-11-25-20/h2-5H,6-13H2,1H3
• InChIKey: WNNPSHPNCKNONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 6-methyl-4-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 2-methyl-4-(1-oxa-7-azaspiro[3.5]non-7-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7397509
• LogD (pH = 7.4): 2.7994092
• Log P: 2.8002257
• 摩尔折射率: 97.5831 cm^3
• 极化性: 36.706505 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -4.49
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1