N-[(2R,3R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 346965
• 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)c4cscc4)[C@@H]1OC)cccc3)CCN(Cc1c(ccc(c1)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1cc(F)ccc1F)cccc2
• InChI: InChI=1S/C26H26F2N2O2S/c1-32-24-23(29-25(31)17-8-13-33-16-17)20-4-2-3-5-21(20)26(24)9-11-30(12-10-26)15-18-14-19(27)6-7-22(18)28/h2-8,13-14,16,23-24H,9-12,15H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: MRGZHRIMXAYGKE-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2,5-difluorophenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2,5-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.319896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0053537
• LogD (pH = 7.4): 3.7793736
• Log P: 4.6608787
• 摩尔折射率: 125.885 cm^3
• 极化性: 47.684086 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: -5.96
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4