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

• ChemBase编号: 861434
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(c(OC)ccc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-6-2-5-18(20(19)25)21(26)24-13-16-7-8-17(24)14-23(12-16)11-15-4-3-9-22-10-15/h2-6,9-10,16-17,25H,7-8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: ZHXMHPSUVHPTCP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.760971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22925794
• LogD (pH = 7.4): 1.9034488
• Log P: 2.13604
• 摩尔折射率: 103.7011 cm^3
• 极化性: 39.78122 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4