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

• ChemBase编号: 489413
• 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(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O2S/c1-34-26-25(30-23(33)17-35-2)21-5-3-4-6-22(21)27(26)11-13-32(14-12-27)16-19-15-29-31-24(19)18-7-9-20(28)10-8-18/h3-10,15,25-26H,11-14,16-17H2,1-2H3,(H,29,31)(H,30,33)/t25-,26+/m1/s1
• InChIKey: HDNWDANCKIVNCY-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[3-(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'-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((2R*,3R*)-1'-{[3-(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: 13.114289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1362984
• LogD (pH = 7.4): 2.9091842
• Log P: 3.8343947
• 摩尔折射率: 138.8241 cm^3
• 极化性: 54.44662 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.93
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5