2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 359083
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)COc3ccc(F)cc3)C[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H22FN3O3/c22-17-2-5-19(6-3-17)28-14-20(26)25-12-15-1-4-18(25)13-24(11-15)21(27)16-7-9-23-10-8-16/h2-3,5-10,15,18H,1,4,11-14H2/t15-,18+/m0/s1
• InChIKey: YHJTXKRSIFLRNG-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(4-fluorophenoxy)acetyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540524
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3544216
• LogD (pH = 7.4): 1.3572353
• Log P: 1.3572714
• 摩尔折射率: 101.0941 cm^3
• 极化性: 38.569855 Å^3
• 极化表面积: 62.74 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: 0.75
• LOG S: -2.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4