N-[(2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 351167
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)Cc1cn(nc1C)C)cccc2
• InChI: InChI=1S/C28H34N4O3/c1-20-21(17-31(2)30-20)18-32-15-13-28(14-16-32)24-12-8-7-11-23(24)26(27(28)34-3)29-25(33)19-35-22-9-5-4-6-10-22/h4-12,17,26-27H,13-16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: OPCOAMXUXHRFCD-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.505283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0605467
• LogD (pH = 7.4): 1.8298757
• Log P: 2.8169923
• 摩尔折射率: 147.1329 cm^3
• 极化性: 52.740864 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.73
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6