(3aR,6aR)-2-(2-hydroxyethyl)-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 637282
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: [C@]12([C@@H](CN(C1)c1nc(C(=O)N3CCCC3)cnc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)c1cncc(n1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H25N5O4/c24-6-5-21-9-13-10-23(12-18(13,11-21)17(26)27)15-8-19-7-14(20-15)16(25)22-3-1-2-4-22/h7-8,13,24H,1-6,9-12H2,(H,26,27)/t13-,18-/m1/s1
• InChIKey: WXVAVMVVQUXIJP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Log P: -3.83418
• 摩尔折射率: 98.489 cm^3
• 极化性: 37.043434 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.5574753
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.834292
• LogD (pH = 7.4): -3.8399744

Provided by Chembridge

• Log P: -0.71
• LOG S: -2.64
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2