1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 514227
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H27FN2O/c21-18-7-4-15(5-8-18)10-20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9-14H2/t17-,19-/m1/s1
• InChIKey: VIMXFCUEUSGEKM-IEBWSBKVSA-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-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(4-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• LOG S: -4.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.65

JChem

• 摩尔折射率: 93.6121 cm^3
• 极化性: 36.30642 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.33882013
• LogD (pH = 7.4): 0.9750895
• Log P: 3.0364573