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

• ChemBase编号: 533753
• 分子式: C20H26F2N2O
• 平均质量: 348.4300464
• 单一同位素质量: 348.2013199
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O/c1-2-3-7-17(25)24-12-15(14-5-4-6-16(21)18(14)22)20-19(24)13-8-10-23(20)11-9-13/h4-6,13,15,19-20H,2-3,7-12H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: OYNSZYWCGFLGGS-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-pentanoyloctahydro-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): 1.5721563
• LogD (pH = 7.4): 3.034141
• Log P: 3.2291193
• 摩尔折射率: 93.5693 cm^3
• 极化性: 35.99188 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: 3.85
• LOG S: -5.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4