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

• ChemBase编号: 322998
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c20-13-11-6-18(7-12-16-3-4-17-12)8-15(11,14(21)22)9-19(13)5-10-1-2-10/h3-4,10-11H,1-2,5-9H2,(H,16,17)(H,21,22)/t11-,15-/m0/s1
• InChIKey: JSFOZXCNRWHVKD-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0912957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2439146
• LogD (pH = 7.4): -3.3716514
• Log P: -3.2429297
• 摩尔折射率: 78.1673 cm^3
• 极化性: 30.37331 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.83
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5