(3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 724193
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: [C@]12(CN(C(=O)c3c4c(onc4C)nc(c3)C)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)C
• InChI: InChI=1S/C16H18N4O4/c1-8-3-11(12-9(2)19-24-13(12)18-8)14(21)20-5-10-4-17-6-16(10,7-20)15(22)23/h3,10,17H,4-7H2,1-2H3,(H,22,23)/t10-,16-/m0/s1
• InChIKey: HXCBLAXIEQAJHG-QFYYESIMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Log P: -3.5306065
• 摩尔折射率: 84.0531 cm^3
• 极化性: 32.211517 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.483313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5339184
• LogD (pH = 7.4): -3.530587

Provided by Chembridge

• Log P: -1.48
• LOG S: -1.66
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 2