(2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 487775
• 分子式: C22H28F3N5OS
• 平均质量: 467.5508296
• 单一同位素质量: 467.1966662
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C22H28F3N5OS/c1-15-8-9-27-21(28-15)32-17-12-19(20(31)26-10-11-29(2)3)30(14-17)13-16-6-4-5-7-18(16)22(23,24)25/h4-9,17,19H,10-14H2,1-3H3,(H,26,31)/t17-,19+/m1/s1
• InChIKey: HLWDQTWSEPADDP-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(dimethylamino)ethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-1-[2-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.775441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9368338
• LogD (pH = 7.4): 1.7165381
• Log P: 2.8970847
• 摩尔折射率: 121.934 cm^3
• 极化性: 45.927025 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.94
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7