N-[(1R,3R)-3-aminocyclopentyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 471862
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)oc(cc1)CSc1ncccn1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H18N4O2S/c16-10-2-3-11(8-10)19-14(20)13-5-4-12(21-13)9-22-15-17-6-1-7-18-15/h1,4-7,10-11H,2-3,8-9,16H2,(H,19,20)/t10-,11-/m1/s1
• InChIKey: XVTKYERLJWNMST-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.040451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3544483
• LogD (pH = 7.4): -1.8052367
• Log P: 0.66439795
• 摩尔折射率: 86.1831 cm^3
• 极化性: 32.785744 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.94
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5