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

• ChemBase编号: 319062
• 分子式: C28H30F2N2O4
• 平均质量: 496.5456064
• 单一同位素质量: 496.21736389
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)/C=C/c1c(ccc(c1)F)F)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)/C=C/c1cc(F)ccc1F)cccc2
• InChI: InChI=1S/C28H30F2N2O4/c1-3-16-36-27-26(31-24(33)18-35-2)21-6-4-5-7-22(21)28(27)12-14-32(15-13-28)25(34)11-8-19-17-20(29)9-10-23(19)30/h3-11,17,26-27H,1,12-16,18H2,2H3,(H,31,33)/b11-8+/t26-,27+/m1/s1
• InChIKey: IGINPZYGSJPOAV-JAHIKVIFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-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'-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-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'-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.724435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4452431
• LogD (pH = 7.4): 3.445242
• Log P: 3.4452438
• 摩尔折射率: 133.7996 cm^3
• 极化性: 50.671963 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7