1-[(3aS,6aS)-5-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]pentan-1-one

• ChemBase编号: 732763
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1([C@@H]2CN(C(=O)Cc3n4c(=NCCC4)sc3)C[C@@H]2CC1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H28N4O2S/c1-2-3-5-17(24)23-9-6-14-11-21(12-16(14)23)18(25)10-15-13-26-19-20-7-4-8-22(15)19/h13-14,16H,2-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KWUJZMFZHAGRMH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-5-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-octahydropyrrolo[3,4-b]pyrrol-1-yl]pentan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-5-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-hexahydropyrrolo[3,4-b]pyrrol-1-yl]pentan-1-one
• 别名: 3-{2-oxo-2-[(3aS,6aS)-1-pentanoylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]ethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81484234
• LogD (pH = 7.4): 0.35044008
• Log P: 0.4397994
• 摩尔折射率: 104.9171 cm^3
• 极化性: 39.955128 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5