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

• ChemBase编号: 520160
• 分子式: C27H36N2O4S
• 平均质量: 484.65074
• 单一同位素质量: 484.23957864
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C27H36N2O4S/c1-5-33-23-16-19(10-11-22(23)31-2)17-29-14-12-27(13-15-29)21-9-7-6-8-20(21)25(26(27)32-3)28-24(30)18-34-4/h6-11,16,25-26H,5,12-15,17-18H2,1-4H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: YLYBGUUKVROLIJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.055459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6470448
• LogD (pH = 7.4): 2.4165246
• Log P: 3.3958986
• 摩尔折射率: 137.8311 cm^3
• 极化性: 53.921635 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.65
• LOG S: -4.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4