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

• ChemBase编号: 553006
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: Cc1nc(N2CCN(C3(C2)CCNCC3)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C22H29N5O/c1-16-24-19-14-28-20-6-4-3-5-17(20)13-18(19)21(25-16)27-12-11-26(2)22(15-27)7-9-23-10-8-22/h3-6,23H,7-15H2,1-2H3
• InChIKey: OQGFNHXOXLXALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{1-methyl-1,4,9-triazaspiro[5.5]undecan-4-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-methyl-1,4,9-triazaspiro[5.5]undecan-4-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-methyl-1,4,9-triazaspiro[5.5]undec-4-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9779783
• LogD (pH = 7.4): -0.31710383
• Log P: 2.4400153
• 摩尔折射率: 112.4177 cm^3
• 极化性: 42.751957 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.15
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 1