(3aS,6aS)-2-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 532552
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@@]2([C@H](C1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnc2n(c1=O)ccs2)C(=O)O
• InChI: InChI=1S/C17H20N4O4S/c1-2-3-19-7-11-8-20(10-17(11,9-19)15(24)25)13(22)12-6-18-16-21(14(12)23)4-5-26-16/h4-6,11H,2-3,7-10H2,1H3,(H,24,25)/t11-,17-/m0/s1
• InChIKey: NOSJEWXDEGMSLK-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0537674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4809752
• LogD (pH = 7.4): -2.480639
• Log P: -2.4800935
• 摩尔折射率: 96.4474 cm^3
• 极化性: 37.01285 Å^3
• 极化表面积: 93.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.25
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 4