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

• ChemBase编号: 436407
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c1-33-26-25(29-24(32)19-34-2)22-10-6-7-11-23(22)27(26)12-14-30(15-13-27)17-20-16-28-31(18-20)21-8-4-3-5-9-21/h3-11,16,18,25-26H,12-15,17,19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: WEJDISXDZDXLQJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7228196
• LogD (pH = 7.4): 2.4946172
• Log P: 3.4402516
• 摩尔折射率: 138.5178 cm^3
• 极化性: 54.13271 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: 3.51
• LOG S: -5.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5