2-cyclopropyl-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 753699
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CC1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CC1CC1
• InChI: InChI=1S/C20H24F2N2O/c21-16-3-1-2-14(18(16)22)15-11-24(17(25)10-12-4-5-12)19-13-6-8-23(9-7-13)20(15)19/h1-3,12-13,15,19-20H,4-11H2/t15-,19+,20+/m0/s1
• InChIKey: UINOVYMMBXZHOW-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylacetyl)-3-(2,3-difluorophenyl)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): 0.9508809
• LogD (pH = 7.4): 2.4128656
• Log P: 2.6078439
• 摩尔折射率: 91.7147 cm^3
• 极化性: 35.27465 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3