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

• ChemBase编号: 744581
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H22N4O3/c25-17-3-1-2-14(8-17)9-19(26)24-12-15-4-5-16(24)13-23(11-15)20(27)18-10-21-6-7-22-18/h1-3,6-8,10,15-16,25H,4-5,9,11-13H2/t15-,16+/m0/s1
• InChIKey: DTIYQWAGYITDFI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.43806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39656812
• LogD (pH = 7.4): 0.39268115
• Log P: 0.39661828
• 摩尔折射率: 99.0895 cm^3
• 极化性: 37.926624 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: -0.05
• LOG S: -2.56
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3