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

• ChemBase编号: 339656
• 分子式: C21H28FN5OS
• 平均质量: 417.5433232
• 单一同位素质量: 417.19985976
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@H](C1)Sc1nc(ccn1)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)F)Sc1nccc(n1)C)C
• InChI: InChI=1S/C21H28FN5OS/c1-15-8-9-24-21(25-15)29-18-12-19(20(28)23-10-11-26(2)3)27(14-18)13-16-4-6-17(22)7-5-16/h4-9,18-19H,10-14H2,1-3H3,(H,23,28)/t18-,19+/m1/s1
• InChIKey: ZKSJAOMMBHPGLC-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.541926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8090235
• LogD (pH = 7.4): 0.9653202
• Log P: 2.1619382
• 摩尔折射率: 116.1767 cm^3
• 极化性: 44.579 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: 2.76
• LOG S: -3.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7