(1S,5R)-6-(cyclopropylmethyl)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 458106
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OC(F)F)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)F
• InChI: InChI=1S/C19H24F2N2O2/c20-19(21)25-17-4-2-1-3-14(17)10-22-11-15-7-8-16(12-22)23(18(15)24)9-13-5-6-13/h1-4,13,15-16,19H,5-12H2/t15-,16+/m0/s1
• InChIKey: WOFLXOLQWVZSCR-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(difluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(difluoromethoxy)benzyl]-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): 1.4613205
• LogD (pH = 7.4): 2.9850018
• Log P: 3.2219765
• 摩尔折射率: 90.5595 cm^3
• 极化性: 34.938995 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6