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

• ChemBase编号: 325684
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cnc(nc1)NC(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnc(nc1)NC(C)C)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-4-5-23-11-18(16(25)26)10-22(9-14(18)15(23)24)8-13-6-19-17(20-7-13)21-12(2)3/h4,6-7,12,14H,1,5,8-11H2,2-3H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
• InChIKey: RMQCACOAEAGSTO-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8314838
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4857183
• LogD (pH = 7.4): -2.5063224
• Log P: -2.4857943
• 摩尔折射率: 99.0777 cm^3
• 极化性: 37.04789 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: 0.97
• LOG S: -2.65
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7