2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 333404
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)[C@@H]2CN(c3cc(C(=O)NC4CC4)ccn3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C23H26N4O2/c28-22(25-19-7-8-19)17-10-11-24-21(12-17)26-14-18-6-9-20(15-26)27(23(18)29)13-16-4-2-1-3-5-16/h1-5,10-12,18-20H,6-9,13-15H2,(H,25,28)/t18-,20+/m0/s1
• InChIKey: IBQBSVYBTCGFTR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.410416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4223268
• LogD (pH = 7.4): 2.4793177
• Log P: 2.4800985
• 摩尔折射率: 111.9868 cm^3
• 极化性: 42.275566 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.47
• LOG S: -2.96
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5