(3aR,6aR)-2-(prop-2-en-1-yl)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 535863
• 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)CCCn1ncnc1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCCn1cncn1)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-2-5-19-7-13-8-20(10-16(13,9-19)15(23)24)14(22)4-3-6-21-12-17-11-18-21/h2,11-13H,1,3-10H2,(H,23,24)/t13-,16-/m1/s1
• InChIKey: GINUYXAPMAMVEJ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(prop-2-en-1-yl)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(prop-2-en-1-yl)-5-[4-(1,2,4-triazol-1-yl)butanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-allyl-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2926462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3848584
• LogD (pH = 7.4): -3.390811
• Log P: -3.383539
• 摩尔折射率: 100.1224 cm^3
• 极化性: 33.651276 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.77
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7