(2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 823729
• 分子式: C21H28F3N5OS
• 平均质量: 455.5401296
• 单一同位素质量: 455.1966662
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1nccn1C)C
• InChI: InChI=1S/C21H28F3N5OS/c1-27(2)9-7-25-19(30)18-12-17(31-20-26-8-10-28(20)3)14-29(18)13-15-5-4-6-16(11-15)21(22,23)24/h4-6,8,10-11,17-18H,7,9,12-14H2,1-3H3,(H,25,30)/t17-,18+/m1/s1
• InChIKey: MLJSOFNXFMGCFT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(dimethylamino)ethyl]-4-[(1-methylimidazol-2-yl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.943077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2740457
• LogD (pH = 7.4): 1.607397
• Log P: 2.7998948
• 摩尔折射率: 118.057 cm^3
• 极化性: 44.52854 Å^3
• 极化表面积: 53.4 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: 3.3
• LOG S: -4.02
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7