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

• ChemBase编号: 321134
• 分子式: C27H34N2O3S
• 平均质量: 466.63546
• 单一同位素质量: 466.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H34N2O3S/c1-31-21-12-10-20(11-13-21)7-6-16-29-17-14-27(15-18-29)23-9-5-4-8-22(23)25(26(27)32-2)28-24(30)19-33-3/h4-13,25-26H,14-19H2,1-3H3,(H,28,30)/b7-6+/t25-,26+/m1/s1
• InChIKey: FABDTLIPQGWGIB-LDRTVPIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.263748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75242114
• LogD (pH = 7.4): 2.4447708
• Log P: 3.8066776
• 摩尔折射率: 136.9379 cm^3
• 极化性: 53.0881 Å^3
• 极化表面积: 50.8 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: 3.79
• LOG S: -5.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5