(1S,5R)-6-(4-fluoro-3-methoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 688579
• 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)F)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H24FN3O2/c1-27-20-10-16(6-8-19(20)22)21(26)25-12-15-5-7-18(25)14-24(11-15)13-17-4-2-3-9-23-17/h2-4,6,8-10,15,18H,5,7,11-14H2,1H3/t15-,18+/m0/s1
• InChIKey: SINJPUXOHLZCQE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-fluoro-3-methoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-fluoro-3-methoxybenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-fluoro-3-methoxybenzoyl)-3-(2-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): 0.592711
• LogD (pH = 7.4): 2.0619953
• Log P: 2.2617471
• 摩尔折射率: 101.4144 cm^3
• 极化性: 38.837547 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: 1.87
• LOG S: -2.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4