3-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 727284
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2cc(O)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c24-19-5-1-4-17(9-19)20(25)23-13-16-6-7-18(23)14-22(12-16)11-15-3-2-8-21-10-15/h1-5,8-10,16,18,24H,6-7,11-14H2/t16-,18+/m0/s1
• InChIKey: UPUVNPUJQPRKSY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.853684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34371188
• LogD (pH = 7.4): 1.3612497
• Log P: 1.6353617
• 摩尔折射率: 97.2379 cm^3
• 极化性: 37.256454 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: 0.79
• LOG S: -0.46
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3