N-[(2R,3R)-2-(benzyloxy)-1'-[(3-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 399754
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C28H32N2O2S/c1-20-12-17-33-25(20)18-30-15-13-28(14-16-30)24-11-7-6-10-23(24)26(29-21(2)31)27(28)32-19-22-8-4-3-5-9-22/h3-12,17,26-27H,13-16,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: CVVYGHLOVFPKLX-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-[(3-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-[(3-methylthiophen-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(benzyloxy)-1'-[(3-methyl-2-thienyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.397491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4982651
• LogD (pH = 7.4): 2.7571566
• Log P: 4.8916345
• 摩尔折射率: 134.2196 cm^3
• 极化性: 52.14651 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6