4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 821799
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H24N4O/c1-23-11-9-22-19(23)14-24(17-7-8-17)13-16-12-20(26)25-10-3-5-15-4-2-6-18(16)21(15)25/h2,4,6,9,11-12,17H,3,5,7-8,10,13-14H2,1H3
• InChIKey: ICRHGZOFBILWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91020244
• LogD (pH = 7.4): 1.960798
• Log P: 2.0414457
• 摩尔折射率: 103.0915 cm^3
• 极化性: 39.11715 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5