N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 478952
• 分子式: C26H34N2O3S
• 平均质量: 454.62476
• 单一同位素质量: 454.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(c(c(c1)C)O)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C26H34N2O3S/c1-17-13-19(14-18(2)24(17)30)15-28-11-9-26(10-12-28)21-8-6-5-7-20(21)23(25(26)31-3)27-22(29)16-32-4/h5-8,13-14,23,25,30H,9-12,15-16H2,1-4H3,(H,27,29)/t23-,25+/m1/s1
• InChIKey: PCSFDWLYGQIPMS-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(4-hydroxy-3,5-dimethylbenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 10.216186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2847062
• LogD (pH = 7.4): 3.04883
• Log P: 3.9566796
• 摩尔折射率: 132.2194 cm^3
• 极化性: 51.180798 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.69
• LOG S: -5.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4