N-[(2R,3R)-1'-[(3,5-dimethoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 345562
• 分子式: C28H36N2O4S
• 平均质量: 496.66144
• 单一同位素质量: 496.23957864
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1cc(OC)cc(c1)OC)cccc2
• InChI: InChI=1S/C28H36N2O4S/c1-5-14-34-27-26(29-25(31)19-35-4)23-8-6-7-9-24(23)28(27)10-12-30(13-11-28)18-20-15-21(32-2)17-22(16-20)33-3/h5-9,15-17,26-27H,1,10-14,18-19H2,2-4H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: WUKIXIQQVBOFLI-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3,5-dimethoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3,5-dimethoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(3,5-dimethoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.075656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.045953
• LogD (pH = 7.4): 2.8172896
• Log P: 3.7703404
• 摩尔折射率: 142.2452 cm^3
• 极化性: 55.52188 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.91
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7