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

• ChemBase编号: 436467
• 分子式: C22H29ClFN5OS
• 平均质量: 466.0149632
• 单一同位素质量: 465.17653747
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H](C(=O)NCCN(C)C)C[C@@H](Sc2nc(cc(n2)C)C)C1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C22H29ClFN5OS/c1-14-10-15(2)27-22(26-14)31-16-11-20(21(30)25-8-9-28(3)4)29(12-16)13-17-18(23)6-5-7-19(17)24/h5-7,10,16,20H,8-9,11-13H2,1-4H3,(H,25,30)/t16-,20+/m1/s1
• InChIKey: JOGAJTCVDVNQDT-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41408285
• LogD (pH = 7.4): 1.7488
• Log P: 2.897353
• 摩尔折射率: 125.573 cm^3
• 极化性: 48.237793 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: 3.98
• LOG S: -3.82
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7