N-[(2R,3R)-1'-cyclohexanecarbonyl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 331718
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C1CCCCC1)cccc2
• InChI: InChI=1S/C29H36N2O4/c1-34-27-26(30-25(32)20-35-22-12-6-3-7-13-22)23-14-8-9-15-24(23)29(27)16-18-31(19-17-29)28(33)21-10-4-2-5-11-21/h3,6-9,12-15,21,26-27H,2,4-5,10-11,16-20H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: BLGPTXRVCFPMMA-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.640615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8736842
• LogD (pH = 7.4): 3.8736832
• Log P: 3.8736856
• 摩尔折射率: 134.4988 cm^3
• 极化性: 52.821716 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.46
• LOG S: -5.43
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5