(2S)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 637043
• 分子式: C16H26N4OS2
• 平均质量: 354.53384
• 单一同位素质量: 354.15480347
• SMILES: N1([C@H](C(=O)NCc2nc(sc2)CSC)CCC1)C1CCNCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)[C@@H]1CCCN1C1CCNCC1
• InChI: InChI=1S/C16H26N4OS2/c1-22-11-15-19-12(10-23-15)9-18-16(21)14-3-2-8-20(14)13-4-6-17-7-5-13/h10,13-14,17H,2-9,11H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: AHIQZMBMDJQAPB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.47733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9476836
• LogD (pH = 7.4): -2.2353103
• Log P: 0.5477753
• 摩尔折射率: 96.454 cm^3
• 极化性: 37.917244 Å^3
• 极化表面积: 57.26 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: 0.64
• LOG S: -2.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6