5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase编号: 727981
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20-12-22-19(11-23-20)21(27)25-14-17-8-9-18(25)15-24(13-17)10-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-18H,4,7-10,13-15H2,(H,23,26)/t17-,18+/m0/s1
• InChIKey: NQNRMXRNFZXADK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• 别名: 5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.75597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75143635
• LogD (pH = 7.4): 0.8898935
• Log P: 2.0644324
• 摩尔折射率: 104.3785 cm^3
• 极化性: 39.98979 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5