(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 539777
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(C)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H30N2O3S/c1-16-12-17(6-11-22(16)28-5)14-25-15-20(13-21(25)23(26)24(2)3)29-19-9-7-18(27-4)8-10-19/h6-12,20-21H,13-15H2,1-5H3/t20-,21+/m1/s1
• InChIKey: ONJCJYDEILLOKG-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(4-methoxy-3-methylbenzyl)-4-[(4-methoxyphenyl)thio]-N,N-dimethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3745248
• LogD (pH = 7.4): 3.0737433
• Log P: 3.5357008
• 摩尔折射率: 119.6037 cm^3
• 极化性: 46.502655 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.3
• LOG S: -3.0
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5