(3aR,6aS)-1-oxo-5-[2-(3-oxopiperazin-1-yl)acetyl]-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 685892
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CN1CC(=O)NCC1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CN1CCNC(=O)C1)C(=O)O
• InChI: InChI=1S/C16H22N4O5/c1-2-4-19-9-16(15(24)25)10-20(6-11(16)14(19)23)13(22)8-18-5-3-17-12(21)7-18/h2,11H,1,3-10H2,(H,17,21)(H,24,25)/t11-,16+/m0/s1
• InChIKey: FFCZILYNONZEJN-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-5-[2-(3-oxopiperazin-1-yl)acetyl]-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-5-[2-(3-oxopiperazin-1-yl)acetyl]-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-1-oxo-5-[(3-oxopiperazin-1-yl)acetyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8181453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.218864
• LogD (pH = 7.4): -5.7475023
• Log P: -3.9634564
• 摩尔折射率: 87.0283 cm^3
• 极化性: 33.59625 Å^3
• 极化表面积: 110.26 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: 2
• Log P: -1.44
• LOG S: -1.83
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 5