2-methyl-3-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

• ChemBase编号: 788998
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n12c(c(c3c1c(ccc3)CCC2)CCn1c(ncc1)C1COCC1)C
• Canonical SMILES: Cc1c(CCn2ccnc2C2COCC2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C21H25N3O/c1-15-18(19-6-2-4-16-5-3-10-24(15)20(16)19)7-11-23-12-9-22-21(23)17-8-13-25-14-17/h2,4,6,9,12,17H,3,5,7-8,10-11,13-14H2,1H3
• InChIKey: XVIKZLPLOZSBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• IUPAC传统名: 2-methyl-3-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraene
• 别名: 2-methyl-1-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4607172
• LogD (pH = 7.4): 3.2652524
• Log P: 3.353452
• 摩尔折射率: 100.757 cm^3
• 极化性: 39.13276 Å^3
• 极化表面积: 31.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.48
• 极化表面积: 31.98 Å^2
• 可自由旋转的化学键: 4