N-[(2R,3R)-1'-[(5-acetamidothiophen-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 781715
• 分子式: C26H33N3O4S
• 平均质量: 483.62292
• 单一同位素质量: 483.21917755
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1ccc(s1)NC(=O)C)cccc2
• InChI: InChI=1S/C26H33N3O4S/c1-4-15-33-25-24(28-22(31)17-32-3)20-7-5-6-8-21(20)26(25)11-13-29(14-12-26)16-19-9-10-23(34-19)27-18(2)30/h4-10,24-25H,1,11-17H2,2-3H3,(H,27,30)(H,28,31)/t24-,25+/m1/s1
• InChIKey: YAAIYHHFPPQQEH-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-acetamidothiophen-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-acetamidothiophen-2-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-[(2R*,3R*)-1'-{[5-(acetylamino)-2-thienyl]methyl}-2-(allyloxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.161843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36862287
• LogD (pH = 7.4): 1.3528827
• Log P: 2.6145744
• 摩尔折射率: 134.2048 cm^3
• 极化性: 51.668266 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.15
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8