(3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 483510
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)CCn1cnnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1cnnc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C16H23N5O3/c22-14(12-2-1-3-12)21-7-13-6-19(4-5-20-10-17-18-11-20)8-16(13,9-21)15(23)24/h10-13H,1-9H2,(H,23,24)/t13-,16-/m0/s1
• InChIKey: QPQMOPZFRBTQES-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[2-(1,2,4-triazol-4-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1647086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.886915
• LogD (pH = 7.4): -3.8917341
• Log P: -3.8859394
• 摩尔折射率: 88.0858 cm^3
• 极化性: 33.119156 Å^3
• 极化表面积: 91.56 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: -0.24
• LOG S: -2.74
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5