(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 615128
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2c(oc(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C22H24F2N2O2/c1-12-10-16(13(2)28-12)22(27)26-11-17(15-4-3-5-18(23)19(15)24)21-20(26)14-6-8-25(21)9-7-14/h3-5,10,14,17,20-21H,6-9,11H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: DQEMXCRUOXWFMM-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2,5-dimethyl-3-furoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6086596
• LogD (pH = 7.4): 2.910956
• Log P: 3.0329888
• 摩尔折射率: 103.2237 cm^3
• 极化性: 38.44705 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.18
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2