N-[(2R,3R)-1'-[(2,6-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase编号: 329566
• 分子式: C26H26F2N2O2S
• 平均质量: 468.5586464
• 单一同位素质量: 468.16830552
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1c(F)cccc1F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1c(F)cccc1F)cccc2
• InChI: InChI=1S/C26H26F2N2O2S/c1-32-24-23(29-25(31)22-10-5-15-33-22)17-6-2-3-7-19(17)26(24)11-13-30(14-12-26)16-18-20(27)8-4-9-21(18)28/h2-10,15,23-24H,11-14,16H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: CLQXIEXIPKTSLX-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2,6-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2,6-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2,6-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.274589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2020442
• LogD (pH = 7.4): 3.9754062
• Log P: 4.7933183
• 摩尔折射率: 125.6691 cm^3
• 极化性: 47.688995 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4