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

• ChemBase编号: 729272
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCC1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CCC1CC1
• InChI: InChI=1S/C21H26F2N2O/c22-17-3-1-2-15(19(17)23)16-12-25(18(26)7-6-13-4-5-13)20-14-8-10-24(11-9-14)21(16)20/h1-3,13-14,16,20-21H,4-12H2/t16-,20+,21+/m0/s1
• InChIKey: QHHDDOYJVOOYNW-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-cyclopropyl-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(3-cyclopropylpropanoyl)-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): 1.3954493
• LogD (pH = 7.4): 2.8574343
• Log P: 3.0524125
• 摩尔折射率: 96.3157 cm^3
• 极化性: 37.107746 Å^3
• 极化表面积: 23.55 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: 3.69
• LOG S: -4.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4