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

• ChemBase编号: 432705
• 分子式: C27H28F2N2O2S
• 平均质量: 482.5852264
• 单一同位素质量: 482.18395559
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1ccc(c(c1)F)F)cccc2
• InChI: InChI=1S/C27H28F2N2O2S/c1-33-26-25(30-24(32)16-19-5-4-14-34-19)20-6-2-3-7-21(20)27(26)10-12-31(13-11-27)17-18-8-9-22(28)23(29)15-18/h2-9,14-15,25-26H,10-13,16-17H2,1H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: NVMKHNVIRRYSIJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 49.715714 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.965247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0507734
• LogD (pH = 7.4): 3.822219
• Log P: 4.7734838
• 摩尔折射率: 129.7205 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.29