(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-N,N-dimethyl-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 336308
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: N1([C@H](C(=O)N(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@@H](C[C@H]1C(=O)N(C)C)Sc1nccc(n1)C
• InChI: InChI=1S/C21H28N4O2S/c1-14-10-16(6-7-19(14)27-5)12-25-13-17(11-18(25)20(26)24(3)4)28-21-22-9-8-15(2)23-21/h6-10,17-18H,11-13H2,1-5H3/t17-,18+/m1/s1
• InChIKey: AOFKIUPIPCAKSU-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9140899
• LogD (pH = 7.4): 2.3816693
• Log P: 2.5800178
• 摩尔折射率: 114.3423 cm^3
• 极化性: 43.992947 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5