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

• ChemBase编号: 573197
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)CCN1OCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CCN1CCCO1
• InChI: InChI=1S/C17H25N3O5/c21-14(4-6-20-5-1-7-25-20)18-9-13-15(22)19(8-12-2-3-12)11-17(13,10-18)16(23)24/h12-13H,1-11H2,(H,23,24)/t13-,17-/m0/s1
• InChIKey: GWLQWFPBDJYPNC-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0090637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.084361
• LogD (pH = 7.4): -4.733845
• Log P: -1.6686815
• 摩尔折射率: 87.5211 cm^3
• 极化性: 34.40607 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.61
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6