N-[(2R,3R)-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 448358
• 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(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C26H34N2O4S/c1-31-25-24(27-23(30)18-33-2)21-5-3-4-6-22(21)26(25)11-13-28(14-12-26)17-19-7-9-20(10-8-19)32-16-15-29/h3-10,24-25,29H,11-18H2,1-2H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: KTEGUWPRLGZBNI-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.128008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3173257
• LogD (pH = 7.4): 1.4431942
• Log P: 2.5066597
• 摩尔折射率: 132.9116 cm^3
• 极化性: 52.02201 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.22
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7