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

• ChemBase编号: 757147
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H28N6O/c23-11-19-15-27(25-24-19)13-16-4-2-8-26(12-16)14-18-10-21(29)28-9-3-6-17-5-1-7-20(18)22(17)28/h1,5,7,10,15-16H,2-4,6,8-9,11-14,23H2
• InChIKey: YKHUXDFNEHPBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-[(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)methyl]-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.375428
• LogD (pH = 7.4): -1.029846
• Log P: 1.2393
• 摩尔折射率: 125.541 cm^3
• 极化性: 43.44073 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.54
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 5