(3aR,6aR)-2-(cyclobutylmethyl)-5-(6-cyclopropylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 573217
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [C@]12([C@@H](CN(C1)c1cc(C3CC3)ncn1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1ncnc(c1)C1CC1)CC1CCC1
• InChI: InChI=1S/C19H26N4O2/c24-18(25)19-10-22(7-13-2-1-3-13)8-15(19)9-23(11-19)17-6-16(14-4-5-14)20-12-21-17/h6,12-15H,1-5,7-11H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: ZWSAAXOLDKTWNJ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(6-cyclopropylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-(6-cyclopropylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-(6-cyclopropyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1158688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.86288553
• LogD (pH = 7.4): -0.5906695
• Log P: -0.58823884
• 摩尔折射率: 95.6677 cm^3
• 极化性: 36.358124 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.58
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5