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

• ChemBase编号: 462638
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [C@]12([C@@H](CN(C1)c1cc(N3CCOCC3)ncn1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc(c1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-19-7-12-8-21(10-16(12,9-19)15(22)23)14-6-13(17-11-18-14)20-2-4-24-5-3-20/h6,11-12H,2-5,7-10H2,1H3,(H,22,23)/t12-,16-/m1/s1
• InChIKey: CRHGVNFPBDQKET-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8432722
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.3923986
• LogD (pH = 7.4): -2.314883
• Log P: -2.2687266
• 摩尔折射率: 90.9506 cm^3
• 极化性: 33.52513 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 3