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

• ChemBase编号: 510061
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1c(onc1C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-4-19-8-17(16(23)24)9-20(7-13(17)15(19)22)14(21)6-5-12-10(2)18-25-11(12)3/h13H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m0/s1
• InChIKey: PAIVACIALBOLSC-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.125981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0456502
• LogD (pH = 7.4): -3.7383041
• Log P: -0.65441173
• 摩尔折射率: 88.8568 cm^3
• 极化性: 33.56661 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.29
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5