(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 494818
• 分子式: C22H29F2N5OS
• 平均质量: 449.5603664
• 单一同位素质量: 449.20608801
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H29F2N5OS/c1-14-9-15(2)27-22(26-14)31-18-11-20(21(30)25-7-8-28(3)4)29(13-18)12-16-5-6-17(23)10-19(16)24/h5-6,9-10,18,20H,7-8,11-13H2,1-4H3,(H,25,30)/t18-,20+/m1/s1
• InChIKey: XDAVJRBTLCLNBF-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.007437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95635575
• LogD (pH = 7.4): 1.2845565
• Log P: 2.4360104
• 摩尔折射率: 120.9846 cm^3
• 极化性: 46.03405 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7