6-methyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-yl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 346290
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC2(CCC1)CCOCC2
• Canonical SMILES: Cc1nc(N2CCCC3(C2)CCOCC3)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-23-19-14-27-20-6-3-2-5-17(20)13-18(19)21(24-16)25-10-4-7-22(15-25)8-11-26-12-9-22/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: NFKZVFRNWSLCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{9-oxa-2-azaspiro[5.5]undecan-2-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-{9-oxa-2-azaspiro[5.5]undecan-2-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-(9-oxa-2-azaspiro[5.5]undec-2-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): 3.8501444
• LogD (pH = 7.4): 3.9094849
• Log P: 3.910297
• 摩尔折射率: 106.8826 cm^3
• 极化性: 40.38829 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: 2.98
• LOG S: -5.52
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 1