(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 714716
• 分子式: C20H22F2N2S
• 平均质量: 360.4638864
• 单一同位素质量: 360.14717615
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cscc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cscc1
• InChI: InChI=1S/C20H22F2N2S/c21-17-3-1-2-15(18(17)22)16-11-24(10-13-6-9-25-12-13)19-14-4-7-23(8-5-14)20(16)19/h1-3,6,9,12,14,16,19-20H,4-5,7-8,10-11H2/t16-,19+,20+/m0/s1
• InChIKey: RBNHLNBOBOUKIF-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(thiophen-3-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(3-thienylmethyl)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): 0.68009853
• LogD (pH = 7.4): 2.2985246
• Log P: 3.9174669
• 摩尔折射率: 97.1876 cm^3
• 极化性: 37.099068 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: 3.37
• LOG S: -3.7
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3