(1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 661892
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-5-3-17(10-19(20)22)21(26)25-13-16-2-4-18(25)14-24(12-16)11-15-6-8-23-9-7-15/h3,5-10,16,18H,2,4,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BLXCIJZZZLTKDE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-4-methoxybenzoyl)-3-(4-pyridinylmethyl)-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): -0.29174492
• LogD (pH = 7.4): 1.4744833
• Log P: 2.1802754
• 摩尔折射率: 101.9366 cm^3
• 极化性: 38.836555 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: 1.86
• LOG S: -2.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4