(1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 706698
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(ccc(c3)OC)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-27-19-4-5-20(22)17(10-19)13-24-11-15-2-3-18(24)14-25(12-15)21(26)16-6-8-23-9-7-16/h4-10,15,18H,2-3,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: XGHQGNSXVIHRMS-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-fluoro-5-methoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-fluoro-5-methoxybenzyl)-3-isonicotinoyl-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): 0.60507894
• LogD (pH = 7.4): 2.014776
• Log P: 2.1802754
• 摩尔折射率: 101.9366 cm^3
• 极化性: 38.838184 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: 1.41
• LOG S: -3.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4