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

• ChemBase编号: 442066
• 分子式: C16H25N3O5
• 平均质量: 339.3868
• 单一同位素质量: 339.17942092
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCN1OCCCC1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCN1CCCCO1)C(=O)O
• InChI: InChI=1S/C16H25N3O5/c1-2-17-10-16(15(22)23)11-18(9-12(16)14(17)21)13(20)5-7-19-6-3-4-8-24-19/h12H,2-11H2,1H3,(H,22,23)/t12-,16+/m0/s1
• InChIKey: OQHNQSOSHMSOTC-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0108795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0149357
• LogD (pH = 7.4): -4.6540565
• Log P: -1.696867
• 摩尔折射率: 84.9723 cm^3
• 极化性: 33.28986 Å^3
• 极化表面积: 90.39 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: -0.34
• LOG S: -2.69
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5