N-[(2R,3R)-1'-[(4-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 354288
• 分子式: C26H31FN2O2S
• 平均质量: 454.5999432
• 单一同位素质量: 454.20902746
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(F)cc1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1ccc(cc1)F)cccc2
• InChI: InChI=1S/C26H31FN2O2S/c1-3-16-31-25-24(28-23(30)18-32-2)21-6-4-5-7-22(21)26(25)12-14-29(15-13-26)17-19-8-10-20(27)11-9-19/h3-11,24-25H,1,12-18H2,2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: GHWZNBRFOILQMO-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(4-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(4-fluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.1254015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4295778
• LogD (pH = 7.4): 3.1936755
• Log P: 4.228385
• 摩尔折射率: 129.5352 cm^3
• 极化性: 50.134953 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7