(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 366193
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: N1([C@H](C(=O)N(C)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccn1C)C
• InChI: InChI=1S/C20H28N4OS/c1-14-6-7-15(2)16(10-14)12-24-13-17(11-18(24)19(25)22(3)4)26-20-21-8-9-23(20)5/h6-10,17-18H,11-13H2,1-5H3/t17-,18+/m1/s1
• InChIKey: PVYRRZRUGXMWBC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-N,N-dimethyl-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6837661
• LogD (pH = 7.4): 2.4936974
• Log P: 3.1539207
• 摩尔折射率: 109.0433 cm^3
• 极化性: 41.829742 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5