N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 422538
• 分子式: C27H36N2O3S
• 平均质量: 468.65134
• 单一同位素质量: 468.24466402
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C27H36N2O3S/c1-18-15-23(31-3)19(2)14-20(18)16-29-12-10-27(11-13-29)22-9-7-6-8-21(22)25(26(27)32-4)28-24(30)17-33-5/h6-9,14-15,25-26H,10-13,16-17H2,1-5H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: DYHITGKEYAJLPP-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,5-dimethylphenyl)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-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(4-methoxy-2,5-dimethylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.085799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4256618
• LogD (pH = 7.4): 3.1898713
• Log P: 4.2236047
• 摩尔折射率: 136.7017 cm^3
• 极化性: 53.09554 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: 4.33
• LOG S: -5.28
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4