(3aS,6aS)-5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 660368
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1nc(sc1)NC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1csc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H20N4O3S/c1-3-4-19-9-15(13(21)22)8-18(6-11(15)12(19)20)5-10-7-23-14(16-2)17-10/h3,7,11H,1,4-6,8-9H2,2H3,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: WLJUXPGJKNSCPL-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4378183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.571466
• LogD (pH = 7.4): -2.640841
• Log P: -2.5715597
• 摩尔折射率: 87.4595 cm^3
• 极化性: 32.97889 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6