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

• ChemBase编号: 675276
• 分子式: C19H24F2N2O2
• 平均质量: 350.4028664
• 单一同位素质量: 350.18058446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2O2/c1-2-25-11-16(24)23-10-14(13-4-3-5-15(20)17(13)21)19-18(23)12-6-8-22(19)9-7-12/h3-5,12,14,18-19H,2,6-11H2,1H3/t14-,18+,19+/m0/s1
• InChIKey: KEEFLQZTLZXTAN-GDIGMMSISA-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]-2-ethoxyethan-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]-2-ethoxyethanone
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(ethoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.769274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25553948
• LogD (pH = 7.4): 1.6587955
• Log P: 1.8221325
• 摩尔折射率: 90.9424 cm^3
• 极化性: 34.888424 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4