5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase编号: 369262
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-10-22-19(9-23-20)21(27)25-12-14-5-6-17(25)13-24(11-14)18-7-15-3-1-2-4-16(15)8-18/h1-4,9-10,14,17-18H,5-8,11-13H2,(H,23,26)/t14-,17+/m0/s1
• InChIKey: WXROZTUUSMXXPX-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.764495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.128123
• LogD (pH = 7.4): 0.48944274
• Log P: 1.6937065
• 摩尔折射率: 102.7573 cm^3
• 极化性: 39.1843 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.14
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2