2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 554737
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc2CCCc2cc1C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c22-20(27)18-11-16-7-4-8-19(16)23-21(18)25-10-9-24(13-17(26)14-25)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,26H,4,7-10,12-14H2,(H2,22,27)
• InChIKey: MHWOJSRECRTYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.920756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63976765
• LogD (pH = 7.4): 1.2084488
• Log P: 2.1315744
• 摩尔折射率: 106.8042 cm^3
• 极化性: 40.102592 Å^3
• 极化表面积: 82.69 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: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4