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

• ChemBase编号: 496510
• 分子式: C26H34N2O3S
• 平均质量: 454.62476
• 单一同位素质量: 454.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H34N2O3S/c1-18-15-19(9-10-22(18)30-2)16-28-13-11-26(12-14-28)21-8-6-5-7-20(21)24(25(26)31-3)27-23(29)17-32-4/h5-10,15,24-25H,11-14,16-17H2,1-4H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: XDWDBKYMHBYCGL-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9025565
• LogD (pH = 7.4): 2.6654694
• Log P: 3.7101831
• 摩尔折射率: 131.6605 cm^3
• 极化性: 51.330273 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4