(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 434593
• 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)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24F2N2O2/c24-18-3-1-2-16(21(18)25)11-27-12-17(15-4-5-19-20(10-15)29-13-28-19)23-22(27)14-6-8-26(23)9-7-14/h1-5,10,14,17,22-23H,6-9,11-13H2/t17-,22+,23+/m0/s1
• InChIKey: OCHUGSULDDLMNB-JJEOQYAHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2,3-difluorobenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 极化性: 40.91681 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5807536
• LogD (pH = 7.4): 2.3070016
• Log P: 3.7602584
• 摩尔折射率: 105.8487 cm^3

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.13