3-hydroxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 330544
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCO)C[C@H](C1)CC2
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C15H20N4O3/c20-6-3-14(21)19-9-11-1-2-12(19)10-18(8-11)15(22)13-7-16-4-5-17-13/h4-5,7,11-12,20H,1-3,6,8-10H2/t11-,12+/m0/s1
• InChIKey: PEBUUPWRVAHVPA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-oxo-3-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.714392
• LogD (pH = 7.4): -1.7143916
• Log P: -1.7143915
• 摩尔折射率: 78.7883 cm^3
• 极化性: 30.243105 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: -1.65
• LOG S: -1.32
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3