N-[(2R,3R)-1'-[(2-fluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 382988
• 分子式: C26H27FN2O2S
• 平均质量: 450.5681832
• 单一同位素质量: 450.17772733
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(F)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1ccccc1F)cccc2
• InChI: InChI=1S/C26H27FN2O2S/c1-31-24-23(28-25(30)19-10-15-32-17-19)20-7-3-4-8-21(20)26(24)11-13-29(14-12-26)16-18-6-2-5-9-22(18)27/h2-10,15,17,23-24H,11-14,16H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: KPXYPGBCADOXIV-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-fluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-fluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2-fluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.59

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.441992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7833614
• LogD (pH = 7.4): 3.553968
• Log P: 4.518177
• 摩尔折射率: 125.6686 cm^3
• 极化性: 47.99177 Å^3
• 极化表面积: 41.57 Å^2