(3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 406259
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ncccn1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H22N4O3/c22-15(12-3-1-4-12)21-8-13-7-20(9-14-18-5-2-6-19-14)10-17(13,11-21)16(23)24/h2,5-6,12-13H,1,3-4,7-11H2,(H,23,24)/t13-,17-/m0/s1
• InChIKey: RUKMVGVYRAYKKL-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(pyrimidin-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(2-pyrimidinylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9432938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.546308
• LogD (pH = 7.4): -3.005378
• Log P: -2.5373878
• 摩尔折射率: 86.7167 cm^3
• 极化性: 33.59103 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4