5-methoxy-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 346300
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-27-18-4-5-19(20(25)10-18)21(26)24-13-16-2-3-17(24)14-23(12-16)11-15-6-8-22-9-7-15/h4-10,16-17,25H,2-3,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: YZMAPPLGQZOULM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 5-methoxy-2-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 5-methoxy-2-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.304368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13108352
• LogD (pH = 7.4): 1.7660556
• Log P: 1.911302
• 摩尔折射率: 103.7011 cm^3
• 极化性: 39.778896 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: 1.78
• LOG S: -1.52
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4