1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 392261
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27FN2O2/c21-17-5-2-6-19(9-17)25-14-20(24)23-12-16-7-8-18(13-23)22(11-16)10-15-3-1-4-15/h2,5-6,9,15-16,18H,1,3-4,7-8,10-14H2/t16-,18-/m1/s1
• InChIKey: KBJROEMMGXTGOJ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.569199
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6085693
• LogD (pH = 7.4): 0.8155451
• Log P: 2.719021
• 摩尔折射率: 94.8523 cm^3
• 极化性: 36.9976 Å^3
• 极化表面积: 32.78 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: 3.33
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5