N-[(2R,3R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 494910
• 分子式: C27H30FN3O2S
• 平均质量: 479.6094032
• 单一同位素质量: 479.20427644
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1nc3c(F)cccc3cc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C27H30FN3O2S/c1-33-26-25(30-23(32)17-34-2)20-7-3-4-8-21(20)27(26)12-14-31(15-13-27)16-19-11-10-18-6-5-9-22(28)24(18)29-19/h3-11,25-26H,12-17H2,1-2H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: JXDFPGYTGXDZPY-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(8-fluoro-2-quinolinyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.076951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4234632
• LogD (pH = 7.4): 3.162291
• Log P: 3.7362616
• 摩尔折射率: 133.7716 cm^3
• 极化性: 53.31489 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4