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

• ChemBase编号: 317688
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: [C@]12([C@@H](CN(c3nc(ccn3)NC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1nccc(n1)NC)C(=O)O
• InChI: InChI=1S/C15H23N5O3/c1-16-12-3-4-17-14(18-12)20-8-11-7-19(5-6-23-2)9-15(11,10-20)13(21)22/h3-4,11H,5-10H2,1-2H3,(H,21,22)(H,16,17,18)/t11-,15-/m1/s1
• InChIKey: RCALQVWXCFRNNX-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0347433
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.7410984
• LogD (pH = 7.4): -2.7027557
• Log P: -2.6387796
• 摩尔折射率: 88.3173 cm^3
• 极化性: 32.413647 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -4.95
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6