{5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]furan-2-yl}methanol

• ChemBase编号: 394594
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-14-18-8-9-19(25-18)20(24)22-12-16-6-7-17(22)13-21(11-16)10-15-4-2-1-3-5-15/h1-5,8-9,16-17,23H,6-7,10-14H2/t16-,17+/m0/s1
• InChIKey: AYVDFLDVVNFXJP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0949419
• LogD (pH = 7.4): 0.67662954
• Log P: 1.625815
• 摩尔折射率: 96.4982 cm^3
• 极化性: 36.88358 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4