(2S,4R)-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 383579
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSC)Cc1ccncc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O2S/c1-12(2)19-17(23)15-8-14(20-16(22)11-24-3)10-21(15)9-13-4-6-18-7-5-13/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,23)(H,20,22)/t14-,15+/m1/s1
• InChIKey: XOTXBTHQTWZWDA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-4-[2-(methylsulfanyl)acetamido]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-4-{[(methylthio)acetyl]amino}-1-(pyridin-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.961921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6307226
• LogD (pH = 7.4): 0.13414584
• Log P: 0.16066547
• 摩尔折射率: 96.6004 cm^3
• 极化性: 37.808815 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -1.23
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7