(1S,6R)-9-(5-hydroxypyrazine-2-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 676760
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C13H16N4O3/c1-16-7-9-3-2-8(4-12(16)19)17(9)13(20)10-5-15-11(18)6-14-10/h5-6,8-9H,2-4,7H2,1H3,(H,15,18)/t8-,9+/m1/s1
• InChIKey: RFEWWYOCXGKOMR-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-hydroxypyrazine-2-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(5-hydroxypyrazine-2-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5-hydroxypyrazin-2-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 9.689052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7781796
• LogD (pH = 7.4): -0.78034556
• Log P: -0.77815187
• 摩尔折射率: 69.8504 cm^3
• 极化性: 26.581459 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.76
• LOG S: -1.02
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 1