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

• ChemBase编号: 457013
• 分子式: C28H28ClFN2O3
• 平均质量: 494.9849232
• 单一同位素质量: 494.17724867
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c(F)cccc1Cl)COc1ccccc1
• InChI: InChI=1S/C28H28ClFN2O3/c29-23-11-6-12-24(30)21(23)17-32-15-13-28(14-16-32)22-10-5-4-9-20(22)26(27(28)34)31-25(33)18-35-19-7-2-1-3-8-19/h1-12,26-27,34H,13-18H2,(H,31,33)/t26-,27+/m1/s1
• InChIKey: MWDAKODDJMHLQS-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.019429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4015324
• LogD (pH = 7.4): 4.02532
• Log P: 4.361382
• 摩尔折射率: 133.908 cm^3
• 极化性: 52.029537 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: 4.85
• LOG S: -5.11
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6