N-[(2R,3R)-2-hydroxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 354200
• 分子式: C28H27F3N2O3
• 平均质量: 496.5207896
• 单一同位素质量: 496.19737739
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c(F)ccc(c1F)F)COc1ccccc1
• InChI: InChI=1S/C28H27F3N2O3/c29-22-10-11-23(30)25(31)20(22)16-33-14-12-28(13-15-33)21-9-5-4-8-19(21)26(27(28)35)32-24(34)17-36-18-6-2-1-3-7-18/h1-11,26-27,35H,12-17H2,(H,32,34)/t26-,27+/m1/s1
• InChIKey: GSPMGCQIHADRAL-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.92608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.620567
• LogD (pH = 7.4): 3.9212475
• Log P: 4.0427413
• 摩尔折射率: 129.536 cm^3
• 极化性: 49.52625 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6