(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 573090
• 分子式: C21H26F2N4OS
• 平均质量: 420.5191464
• 单一同位素质量: 420.17953891
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1ncccc1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)Sc1ccccn1)C
• InChI: InChI=1S/C21H26F2N4OS/c1-26(2)10-9-25-21(28)19-12-17(29-20-5-3-4-8-24-20)14-27(19)13-15-6-7-16(22)11-18(15)23/h3-8,11,17,19H,9-10,12-14H2,1-2H3,(H,25,28)/t17-,19+/m1/s1
• InChIKey: VMEBJAPEADJESM-MJGOQNOKSA-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-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.039967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.757466
• LogD (pH = 7.4): 1.6358144
• Log P: 2.7947793
• 摩尔折射率: 113.3479 cm^3
• 极化性: 43.363594 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7