(3aS,6aS)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 861777
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-3-5-22-11-17(15(24)25)10-21(9-13(17)14(22)23)8-12-6-19-16(18-4-2)20-7-12/h3,6-7,13H,1,4-5,8-11H2,2H3,(H,24,25)(H,18,19,20)/t13-,17-/m0/s1
• InChIKey: DELBFDGSFOAOBH-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8337004
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.902299
• LogD (pH = 7.4): -2.9228425
• Log P: -2.9023705
• 摩尔折射率: 94.6589 cm^3
• 极化性: 35.215107 Å^3
• 极化表面积: 98.66 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: 2
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7