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

• ChemBase编号: 460965
• 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(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C26H34N2O4S/c1-4-32-21-11-7-8-18(24(21)30)16-28-14-12-26(13-15-28)20-10-6-5-9-19(20)23(25(26)31-2)27-22(29)17-33-3/h5-11,23,25,30H,4,12-17H2,1-3H3,(H,27,29)/t23-,25+/m1/s1
• InChIKey: HQTDCMCBLMRTCT-NOZRDPDXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.713018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.098139025
• LogD (pH = 7.4): 1.2680554
• Log P: 2.3766854
• 摩尔折射率: 133.3488 cm^3
• 极化性: 52.00816 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: 3.12
• LOG S: -4.69
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4