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

• ChemBase编号: 734510
• 分子式: C26H31N3O3S2
• 平均质量: 497.67264
• 单一同位素质量: 497.18068387
• SMILES: n1c(oc(c1CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CSC)cccc3)CC1)C)c1sccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C26H31N3O3S2/c1-17-20(27-25(32-17)21-9-6-14-34-21)15-29-12-10-26(11-13-29)19-8-5-4-7-18(19)23(24(26)31-2)28-22(30)16-33-3/h4-9,14,23-24H,10-13,15-16H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: NMJXSERKTWTRPL-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-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'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.800518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91848665
• LogD (pH = 7.4): 2.6818929
• Log P: 3.379276
• 摩尔折射率: 147.4845 cm^3
• 极化性: 53.741623 Å^3
• 极化表面积: 67.6 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: 3.58
• LOG S: -5.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5