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

• ChemBase编号: 552169
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3c(F)cccc3Cl)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2O3/c1-25-8-7-22-13-6-5-12(18(22)24)10-21(11-13)17(23)9-14-15(19)3-2-4-16(14)20/h2-4,12-13H,5-11H2,1H3/t12-,13+/m0/s1
• InChIKey: JGLHIUCLUAZYAG-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7088443
• LogD (pH = 7.4): 1.7088444
• Log P: 1.7088444
• 摩尔折射率: 92.5906 cm^3
• 极化性: 35.72021 Å^3
• 极化表面积: 49.85 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: 1.37
• LOG S: -3.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5