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

• ChemBase编号: 679482
• 分子式: C21H24F2N2S
• 平均质量: 374.4904664
• 单一同位素质量: 374.16282622
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2S/c1-13-7-10-26-18(13)12-25-11-16(15-3-2-4-17(22)19(15)23)21-20(25)14-5-8-24(21)9-6-14/h2-4,7,10,14,16,20-21H,5-6,8-9,11-12H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: FCKDUFBEIYYTCF-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(3-methylthiophen-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(3-methylthiophen-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(3-methyl-2-thienyl)methyl]octahydro-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): 1.1333798
• LogD (pH = 7.4): 2.3855455
• Log P: 4.563328
• 摩尔折射率: 102.0129 cm^3
• 极化性: 38.85536 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.19
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3