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

• ChemBase编号: 386529
• 分子式: C26H34N2O4S
• 平均质量: 470.62416
• 单一同位素质量: 470.22392858
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C26H34N2O4S/c1-30-19-13-18(14-20(15-19)31-2)16-28-11-9-26(10-12-28)22-8-6-5-7-21(22)24(25(26)32-3)27-23(29)17-33-4/h5-8,13-15,24-25H,9-12,16-17H2,1-4H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: WCIBKWOKUSRFPJ-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.023441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31470305
• LogD (pH = 7.4): 2.0860393
• Log P: 3.0390906
• 摩尔折射率: 133.0825 cm^3
• 极化性: 52.078465 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.31
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4