2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 540710
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC=C(C)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc2CCCc2cc1C(=O)N)C
• InChI: InChI=1S/C21H28N4O2/c1-13(2)8-9-25-16-7-6-15(21(25)27)11-24(12-16)20-17(19(22)26)10-14-4-3-5-18(14)23-20/h8,10,15-16H,3-7,9,11-12H2,1-2H3,(H2,22,26)/t15-,16+/m0/s1
• InChIKey: UAYKHFOERQAPBF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7117954
• LogD (pH = 7.4): 2.2928295
• Log P: 2.3092325
• 摩尔折射率: 106.8419 cm^3
• 极化性: 39.661232 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4