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

• ChemBase编号: 454405
• 分子式: C21H27F2N5OS
• 平均质量: 435.5337864
• 单一同位素质量: 435.19043795
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H27F2N5OS/c1-14-7-8-25-21(26-14)30-15-11-19(20(29)24-9-10-27(2)3)28(12-15)13-16-17(22)5-4-6-18(16)23/h4-8,15,19H,9-13H2,1-3H3,(H,24,29)/t15-,19+/m1/s1
• InChIKey: TWLRNRHITVFJBV-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9732032
• LogD (pH = 7.4): 1.1571395
• Log P: 2.30464
• 摩尔折射率: 116.3931 cm^3
• 极化性: 44.275852 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: 2.91
• LOG S: -3.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7