(1S,5R)-3-[2-(2,3-difluorophenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 571245
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(c(F)ccc3)F)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C20H24F2N2O2/c1-13(2)8-9-24-16-7-6-15(20(24)26)11-23(12-16)18(25)10-14-4-3-5-17(21)19(14)22/h3-5,8,15-16H,6-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KAYCLBOLUIWCHP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2,3-difluorophenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2,3-difluorophenyl)acetyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2,3-difluorophenyl)acetyl]-6-(3-methyl-2-buten-1-yl)-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): 2.655723
• LogD (pH = 7.4): 2.6557233
• Log P: 2.6557233
• 摩尔折射率: 96.0769 cm^3
• 极化性: 36.200317 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: 3.11
• LOG S: -4.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4