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

• ChemBase编号: 574951
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)CCn1cncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)CCn1cncc1
• InChI: InChI=1S/C17H22N4O4/c22-14(3-5-19-6-4-18-11-19)20-8-13-15(23)21(7-12-1-2-12)10-17(13,9-20)16(24)25/h4,6,11-13H,1-3,5,7-10H2,(H,24,25)/t13-,17-/m0/s1
• InChIKey: OLAQHXPKRWWSGN-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.988588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0165591
• LogD (pH = 7.4): -2.7084668
• Log P: -1.9850188
• 摩尔折射率: 87.5939 cm^3
• 极化性: 33.78929 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6