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

• ChemBase编号: 315407
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)OC)cccc2
• InChI: InChI=1S/C28H36N2O4/c1-5-16-34-27-26(29-25(31)19-32-3)22-8-6-7-9-23(22)28(27)12-14-30(15-13-28)18-21-10-11-24(33-4)20(2)17-21/h5-11,17,26-27H,1,12-16,18-19H2,2-4H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: OCONYBARUBGVHZ-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.846305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84611094
• LogD (pH = 7.4): 2.6090229
• Log P: 3.6537368
• 摩尔折射率: 134.7964 cm^3
• 极化性: 52.39979 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.95
• LOG S: -4.24
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7