N-[(2R,3R)-1'-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 344991
• 分子式: C27H31FN4O2S
• 平均质量: 494.6240432
• 单一同位素质量: 494.21517547
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O2S/c1-34-26-25(30-24(33)18-35-2)22-5-3-4-6-23(22)27(26)11-13-31(14-12-27)16-19-15-29-32(17-19)21-9-7-20(28)8-10-21/h3-10,15,17,25-26H,11-14,16,18H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: AHEPLMISAIPVFI-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((2R*,3R*)-1'-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.96335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8682423
• LogD (pH = 7.4): 2.6402009
• Log P: 3.5829535
• 摩尔折射率: 138.7342 cm^3
• 极化性: 53.769688 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5