(1S,5R)-3-(3-hydroxypyridine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 560819
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3O)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H20N4O3/c24-16-5-3-9-21-17(16)19(26)22-10-13-6-7-15(12-22)23(18(13)25)11-14-4-1-2-8-20-14/h1-5,8-9,13,15,24H,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: KMOYKPBGPAGJAQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-hydroxypyridine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-hydroxypyridine-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-hydroxypyridin-2-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.52187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1097949
• LogD (pH = 7.4): 0.8940968
• Log P: 1.1317931
• 摩尔折射率: 93.86 cm^3
• 极化性: 36.08823 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.89
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3