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

• ChemBase编号: 533126
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)C)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C14H23N3O3/c1-4-5-16-6-11-7-17(13(20)15-10(2)3)9-14(11,8-16)12(18)19/h4,10-11H,1,5-9H2,2-3H3,(H,15,20)(H,18,19)/t11-,14-/m1/s1
• InChIKey: VOQLKWLAVCMUSF-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5778217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6626978
• LogD (pH = 7.4): -2.667291
• Log P: -2.6600163
• 摩尔折射率: 75.8324 cm^3
• 极化性: 29.235672 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.36
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4