(2R,3R,6R)-5-(3,4-difluorobenzoyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 792653
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O2/c1-29-17-4-2-3-15(11-17)18-13-27(21-14-7-9-26(10-8-14)22(18)21)23(28)16-5-6-19(24)20(25)12-16/h2-6,11-12,14,18,21-22H,7-10,13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: PXYPEYJEQZOOFO-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3,4-difluorobenzoyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3,4-difluorobenzoyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(3,4-difluorobenzoyl)-3-(3-methoxyphenyl)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): 1.0097729
• LogD (pH = 7.4): 2.7513938
• Log P: 3.3359492
• 摩尔折射率: 106.8741 cm^3
• 极化性: 40.527977 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3