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

• ChemBase编号: 683471
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: [C@]12([C@@H](CN(C1)Cc1n(cnn1)CC)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1nncn1CC)C(=O)O
• InChI: InChI=1S/C15H23N5O2/c1-3-5-18-6-12-7-19(10-15(12,9-18)14(21)22)8-13-17-16-11-20(13)4-2/h3,11-12H,1,4-10H2,2H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: QKVVEDUBDHQLAD-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5777385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8837533
• LogD (pH = 7.4): -3.272584
• Log P: -3.265795
• 摩尔折射率: 85.5763 cm^3
• 极化性: 32.01138 Å^3
• 极化表面积: 74.49 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: 0.96
• LOG S: -4.32
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6