(2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 584271
• 分子式: C21H27F2N5OS
• 平均质量: 435.5337864
• 单一同位素质量: 435.19043795
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H27F2N5OS/c1-14-6-7-25-21(26-14)30-16-11-19(20(29)24-8-9-27(2)3)28(13-16)12-15-4-5-17(22)18(23)10-15/h4-7,10,16,19H,8-9,11-13H2,1-3H3,(H,24,29)/t16-,19+/m1/s1
• InChIKey: CABCKAWEMQWHHL-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-[(4-methyl-2-pyrimidinyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.935283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.201214
• LogD (pH = 7.4): 1.1481237
• Log P: 2.30464
• 摩尔折射率: 116.3931 cm^3
• 极化性: 44.27401 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: 2.84
• LOG S: -3.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7