(1S,5R)-3-[2-(2-chloro-6-fluorophenyl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 548607
• 分子式: C19H22ClFN2O2
• 平均质量: 364.8415832
• 单一同位素质量: 364.13538385
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN2O2/c20-16-2-1-3-17(21)15(16)8-18(24)22-10-13-6-7-14(11-22)23(19(13)25)9-12-4-5-12/h1-3,12-14H,4-11H2/t13-,14+/m0/s1
• InChIKey: KPIMAADMVOLPDQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-chloro-6-fluorophenyl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-chloro-6-fluorophenyl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-chloro-6-fluorophenyl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5363967
• LogD (pH = 7.4): 2.5363972
• Log P: 2.5363972
• 摩尔折射率: 93.4891 cm^3
• 极化性: 36.099236 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4