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

• ChemBase编号: 329841
• 分子式: C29H36N2O3
• 平均质量: 460.60774
• 单一同位素质量: 460.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C/C(=C/c1ccccc1)/C)cccc2
• InChI: InChI=1S/C29H36N2O3/c1-4-18-34-28-27(30-26(32)21-33-3)24-12-8-9-13-25(24)29(28)14-16-31(17-15-29)20-22(2)19-23-10-6-5-7-11-23/h4-13,19,27-28H,1,14-18,20-21H2,2-3H3,(H,30,32)/b22-19+/t27-,28+/m1/s1
• InChIKey: LDJIOAKHLIQXSM-KWSKBDCYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.898097
• LogD (pH = 7.4): 2.4359052
• Log P: 4.1512637
• 摩尔折射率: 137.8926 cm^3
• 极化性: 53.498234 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8