(2R,3R,6R)-3-(4-fluorophenyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 386071
• 分子式: C22H22FN3OS
• 平均质量: 395.4929832
• 单一同位素质量: 395.14676156
• SMILES: N1(C(=O)c2[nH]c3c(c2)scc3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C22H22FN3OS/c23-15-3-1-13(2-4-15)16-12-26(20-14-5-8-25(9-6-14)21(16)20)22(27)18-11-19-17(24-18)7-10-28-19/h1-4,7,10-11,14,16,20-21,24H,5-6,8-9,12H2/t16-,20+,21+/m0/s1
• InChIKey: LWTSLHXMLKBUMY-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 9.81097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81553394
• LogD (pH = 7.4): 2.5749407
• Log P: 3.1617448
• 摩尔折射率: 108.0484 cm^3
• 极化性: 42.17441 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.07
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2