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

• ChemBase编号: 514954
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C26H34N2O2S/c1-4-19-9-11-20(12-10-19)17-28-15-13-26(14-16-28)22-8-6-5-7-21(22)24(25(26)30-2)27-23(29)18-31-3/h5-12,24-25H,4,13-18H2,1-3H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: SZXZMSFOQKLCAY-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4619093
• LogD (pH = 7.4): 3.2179852
• Log P: 4.312423
• 摩尔折射率: 129.7983 cm^3
• 极化性: 50.666943 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4