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

• ChemBase编号: 820439
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H26F2N2O2/c1-2-26-8-5-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-3-6-23(20)7-4-13/h9-11,13,17,19-20H,2-8,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: NAVOQDWSXORHML-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-ethoxypropan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-ethoxypropan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(3-ethoxypropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3747656
• LogD (pH = 7.4): 1.8536713
• Log P: 2.0591452
• 摩尔折射率: 95.6418 cm^3
• 极化性: 36.72043 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5