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

• ChemBase编号: 563241
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: [C@@]12([C@H](CN(C1)c1nc(C(=O)N3CCCC3)cnc1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: O=C(c1cncc(n1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)N1CCCC1
• InChI: InChI=1S/C18H23N5O4/c1-12(24)22-8-13-9-23(11-18(13,10-22)17(26)27)15-7-19-6-14(20-15)16(25)21-4-2-3-5-21/h6-7,13H,2-5,8-11H2,1H3,(H,26,27)/t13-,18-/m0/s1
• InChIKey: CEDQJXHNDSGVEV-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4243307
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2506795
• LogD (pH = 7.4): -4.582885
• Log P: -1.186196
• 摩尔折射率: 96.4679 cm^3
• 极化性: 36.136787 Å^3
• 极化表面积: 106.94 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: -1.04
• LOG S: -2.34
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3