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

• ChemBase编号: 396978
• 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(c(cc1)O)OCC)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C26H34N2O4S/c1-4-32-22-15-18(9-10-21(22)29)16-28-13-11-26(12-14-28)20-8-6-5-7-19(20)24(25(26)31-2)27-23(30)17-33-3/h5-10,15,24-25,29H,4,11-14,16-17H2,1-3H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: CSJANEOFJUJGSW-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(3-ethoxy-4-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.928324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5007384
• LogD (pH = 7.4): 2.2687755
• Log P: 3.1151502
• 摩尔折射率: 133.3488 cm^3
• 极化性: 52.007923 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 3.17
• LOG S: -4.82
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4