N-[(2R,3R)-1'-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 446509
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cc(OCCO)ccc1)CC2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)[C@@H](OCC=C)[C@@H](c1c2cccc1)NC(=O)COC
• InChI: InChI=1S/C28H36N2O5/c1-3-16-35-27-26(29-25(32)20-33-2)23-9-4-5-10-24(23)28(27)11-13-30(14-12-28)19-21-7-6-8-22(18-21)34-17-15-31/h3-10,18,26-27,31H,1,11-17,19-20H2,2H3,(H,29,32)/t26-,27+/m1/s1
• InChIKey: WBDJVXHFJFPVTR-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[3-(2-hydroxyethoxy)phenyl]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'-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[3-(2-hydroxyethoxy)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.801336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34550825
• LogD (pH = 7.4): 1.4189852
• Log P: 2.4502134
• 摩尔折射率: 136.0475 cm^3
• 极化性: 53.093216 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.54
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10