(3aS,6aS)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 664333
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)Cc1c(onc1C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-4-18-7-16(15(22)23)8-19(6-12(16)14(18)21)13(20)5-11-9(2)17-24-10(11)3/h12H,4-8H2,1-3H3,(H,22,23)/t12-,16+/m0/s1
• InChIKey: DZYPGICJCAJHST-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[(3,5-dimethylisoxazol-4-yl)acetyl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.316141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.30963
• LogD (pH = 7.4): -4.0510473
• Log P: -1.0989804
• 摩尔折射率: 84.2558 cm^3
• 极化性: 31.744574 Å^3
• 极化表面积: 103.95 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: 0.12
• LOG S: -3.06
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 4