(2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 826046
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CN(C)C)Cc1cc(SC)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)SC)NC(=O)CN(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-5-20-19(25)17-10-15(21-18(24)13-22(2)3)12-23(17)11-14-7-6-8-16(9-14)26-4/h6-9,15,17H,5,10-13H2,1-4H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1
• InChIKey: YMGOCIMEYGTOBD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(dimethylamino)acetamido]-N-ethyl-1-{[3-(methylsulfanyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(N,N-dimethylglycyl)amino]-N-ethyl-1-[3-(methylthio)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.219386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1630504
• LogD (pH = 7.4): 0.46186697
• Log P: 0.8679039
• 摩尔折射率: 108.0462 cm^3
• 极化性: 42.048588 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 0.47
• LOG S: -2.36
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8