(3aR,6aR)-2-cyclohexyl-5-[6-(methoxymethyl)pyrimidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 551582
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12([C@@H](CN(C1)c1cc(ncn1)COC)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-26-10-15-7-17(21-13-20-15)23-9-14-8-22(16-5-3-2-4-6-16)11-19(14,12-23)18(24)25/h7,13-14,16H,2-6,8-12H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: NMJPHRQNMRIYEQ-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.895394
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9765432
• LogD (pH = 7.4): -0.965409
• Log P: -0.9653917
• 摩尔折射率: 99.1931 cm^3
• 极化性: 37.866653 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 1.41
• LOG S: -5.1
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5