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

• ChemBase编号: 347980
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C30H34N2O4/c1-2-35-24-14-12-22(13-15-24)20-32-18-16-30(17-19-32)26-11-7-6-10-25(26)28(29(30)34)31-27(33)21-36-23-8-4-3-5-9-23/h3-15,28-29,34H,2,16-21H2,1H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: RXLCAANNEYNEOZ-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.645231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82409376
• LogD (pH = 7.4): 2.5433686
• Log P: 3.8137722
• 摩尔折射率: 140.0986 cm^3
• 极化性: 54.860947 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.45
• LOG S: -4.91
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6