(3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 429870
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: N1(c2nc(nc(c2)N)SCCCC)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C16H27N5OS/c1-2-3-8-23-16-18-14(17)9-15(19-16)21-10-12(13(22)11-21)20-6-4-5-7-20/h9,12-13,22H,2-8,10-11H2,1H3,(H2,17,18,19)/t12-,13-/m0/s1
• InChIKey: CXKFKJMTDXCPSA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[6-amino-2-(butylthio)pyrimidin-4-yl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4285003
• LogD (pH = 7.4): 1.406739
• Log P: 2.7272418
• 摩尔折射率: 98.3298 cm^3
• 极化性: 36.67891 Å^3
• 极化表面积: 78.51 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: 2.42
• LOG S: -2.72
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6