(1S,5R)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 436698
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C22H34FN3O/c1-17-13-19(23)4-6-22(17)24-9-7-20(8-10-24)26-15-18-3-5-21(16-26)25(14-18)11-12-27-2/h4,6,13,18,20-21H,3,5,7-12,14-16H2,1-2H3/t18-,21-/m1/s1
• InChIKey: DDOZABDJZIJWPM-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-6-(2-methoxyethyl)-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): -0.73010707
• LogD (pH = 7.4): 0.46824884
• Log P: 3.1344492
• 摩尔折射率: 110.1103 cm^3
• 极化性: 42.064735 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.43
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5