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

• ChemBase编号: 449962
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c(nc(s2)NC)C)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1sc(nc1C)NC)C(=O)O
• InChI: InChI=1S/C15H20N4O4S/c1-4-18-6-15(13(22)23)7-19(5-9(15)11(18)20)12(21)10-8(2)17-14(16-3)24-10/h9H,4-7H2,1-3H3,(H,16,17)(H,22,23)/t9-,15+/m0/s1
• InChIKey: YBAVHOOGVZNVEQ-BJOHPYRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1595426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.063435
• LogD (pH = 7.4): -3.7631047
• Log P: -0.6949922
• 摩尔折射率: 88.2723 cm^3
• 极化性: 32.746086 Å^3
• 极化表面积: 102.84 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.35
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 4