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

• ChemBase编号: 478247
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncc(nc3)O)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H22N4O3/c22-15-7-18-14(6-19-15)17(24)20-9-12-4-5-13(10-20)21(16(12)23)8-11-2-1-3-11/h6-7,11-13H,1-5,8-10H2,(H,19,22)/t12-,13+/m0/s1
• InChIKey: UWYSMAZQDDNSLV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-hydroxypyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(5-hydroxy-2-pyrazinyl)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): 0.49542367
• LogD (pH = 7.4): 0.4932843
• Log P: 0.4954516
• 摩尔折射率: 86.6261 cm^3
• 极化性: 33.179184 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: -0.3
• LOG S: -2.66
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3