(1S,5R)-6-benzyl-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 571855
• 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)c3ncc(nc3)O)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c24-17-9-20-16(8-21-17)19(26)22-11-14-6-7-15(12-22)23(18(14)25)10-13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2,(H,21,24)/t14-,15+/m0/s1
• InChIKey: YGWGTQJSVOQOGQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99475133
• LogD (pH = 7.4): 0.9926115
• Log P: 0.9947788
• 摩尔折射率: 94.6957 cm^3
• 极化性: 36.09709 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: -0.06
• LOG S: -3.03
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3