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

• ChemBase编号: 367906
• 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(c(F)ccc1)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1cccc(c1F)F)cccc2
• InChI: InChI=1S/C26H26F2N2O2S/c1-32-24-23(29-25(31)18-9-14-33-16-18)19-6-2-3-7-20(19)26(24)10-12-30(13-11-26)15-17-5-4-8-21(27)22(17)28/h2-9,14,16,23-24H,10-13,15H2,1H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: GHOWXUIFZXKOCU-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.327206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0043225
• LogD (pH = 7.4): 3.778329
• Log P: 4.6608787
• 摩尔折射率: 125.885 cm^3
• 极化性: 47.681553 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: 4.58
• LOG S: -5.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4