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

• ChemBase编号: 543595
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1O)OC)C(=O)N(C)C
• InChI: InChI=1S/C22H28N2O4S/c1-23(2)22(26)20-12-19(29-18-9-7-16(27-3)8-10-18)14-24(20)13-15-5-6-17(28-4)11-21(15)25/h5-11,19-20,25H,12-14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: VCZZNCHMMONMDA-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.884343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22565007
• LogD (pH = 7.4): 1.9487882
• Log P: 2.2708175
• 摩尔折射率: 116.5434 cm^3
• 极化性: 45.340984 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.71
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5