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

• ChemBase编号: 539092
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2cc(C(=O)NCC)ccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-23-22(27)19-10-11-24-21(12-19)26-15-18-8-9-20(16-26)25(14-18)13-17-6-4-3-5-7-17/h3-7,10-12,18,20H,2,8-9,13-16H2,1H3,(H,23,27)/t18-,20-/m1/s1
• InChIKey: SDHLLMZIXTXZJS-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6171697
• LogD (pH = 7.4): 2.3823297
• Log P: 3.0308778
• 摩尔折射率: 109.851 cm^3
• 极化性: 41.48355 Å^3
• 极化表面积: 48.47 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: 0.66
• LOG S: -2.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5