(3aR,6aS)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 603469
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2nc(sc2)NC)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1csc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H18N4O4S/c1-3-4-18-7-15(13(22)23)8-19(5-9(15)11(18)20)12(21)10-6-24-14(16-2)17-10/h3,6,9H,1,4-5,7-8H2,2H3,(H,16,17)(H,22,23)/t9-,15+/m0/s1
• InChIKey: RPXBBFVTCGVGCM-BJOHPYRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.6446235
• LogD (pH = 7.4): -3.3184233
• Log P: -0.19850956
• 摩尔折射率: 87.9388 cm^3
• 极化性: 32.56754 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0667195
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.97
• LOG S: -2.24
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2