(2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 549004
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c(C#N)cccn2)C1)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)C)Nc1ncccc1C#N
• InChI: InChI=1S/C19H23N5OS/c1-3-21-19(25)17-9-15(23-18-14(10-20)5-4-8-22-18)11-24(17)12-16-7-6-13(2)26-16/h4-8,15,17H,3,9,11-12H2,1-2H3,(H,21,25)(H,22,23)/t15-,17-/m0/s1
• InChIKey: HCJYDYGHYKDEDC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.368366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6125324
• LogD (pH = 7.4): 2.1470582
• Log P: 2.392448
• 摩尔折射率: 104.5719 cm^3
• 极化性: 39.15694 Å^3
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.72
• 极化表面积: 81.05 Å^2
• 可自由旋转的化学键: 6