2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 631287
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-20-9-12-6-5-11(8-15(20)22)21(12)17-13(16(18)23)7-10-3-2-4-14(10)19-17/h7,11-12H,2-6,8-9H2,1H3,(H2,18,23)/t11-,12+/m1/s1
• InChIKey: FRCIWHSKCJUDPV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34655145
• LogD (pH = 7.4): 0.8852884
• Log P: 0.8995288
• 摩尔折射率: 87.491 cm^3
• 极化性: 32.560455 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.94
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2