N-[(2R,3R)-1'-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 368572
• 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(n3nccc3)ccc(c1)F)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C27H31FN4O2S/c1-34-26-25(30-24(33)18-35-2)21-6-3-4-7-22(21)27(26)10-14-31(15-11-27)17-19-16-20(28)8-9-23(19)32-13-5-12-29-32/h3-9,12-13,16,25-26H,10-11,14-15,17-18H2,1-2H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: NULAQOYJKSHTAP-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.002838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92368186
• LogD (pH = 7.4): 2.6977007
• Log P: 3.5829535
• 摩尔折射率: 138.7342 cm^3
• 极化性: 53.770405 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: -5.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5