(1S,5R)-6-benzyl-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 699843
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(N(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)21-11-8-18(12-23-21)13-25-15-19-9-10-20(16-25)26(22(19)27)14-17-6-4-3-5-7-17/h3-8,11-12,19-20H,9-10,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: HSGLQHQBIZRMHD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[6-(dimethylamino)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{[6-(dimethylamino)-3-pyridinyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7007644
• LogD (pH = 7.4): 2.4182496
• Log P: 2.8816144
• 摩尔折射率: 109.3432 cm^3
• 极化性: 41.699734 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.46
• LOG S: -3.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5