3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-ol

• ChemBase编号: 579768
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-18(7-4-10-21-19)20(25)23-13-16-8-9-17(14-23)22(12-16)11-15-5-2-1-3-6-15/h1-7,10,16-17H,8-9,11-14H2,(H,21,24)/t16-,17-/m1/s1
• InChIKey: UINUKFIJXNZZQA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.023329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48724282
• LogD (pH = 7.4): 2.2604012
• Log P: 3.03156
• 摩尔折射率: 97.5514 cm^3
• 极化性: 37.265747 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.37
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3