2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 654162
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)c1ccsc1)cccc2
• InChI: InChI=1S/C24H28N2O4S/c1-3-13-30-22-21(25-20(27)15-29-2)18-6-4-5-7-19(18)24(22)9-11-26(12-10-24)23(28)17-8-14-31-16-17/h3-8,14,16,21-22H,1,9-13,15H2,2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: WBWGVFWGZQUEHB-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(3-thienylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.486803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4350243
• LogD (pH = 7.4): 2.4350212
• Log P: 2.4350243
• 摩尔折射率: 120.7269 cm^3
• 极化性: 46.265953 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.7
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6