(1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 356096
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(c(cn3)C)OC)C)C[C@H](C1)CC2
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-11-24-21(17(2)22(16)28-3)15-25-12-18-9-10-20(25)14-26(13-18)23(27)19-7-5-4-6-8-19/h4-8,11,18,20H,9-10,12-15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: WZSNGJWQLHFWIF-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7052971
• LogD (pH = 7.4): 2.9845705
• Log P: 3.145888
• 摩尔折射率: 111.2804 cm^3
• 极化性: 42.702892 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4