(3aS,6aS)-2-(6-carbamoylpyrazin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 513670
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: [C@@]12([C@H](CN(C1)c1nc(C(=O)N)cnc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1cncc(n1)C(=O)N)C(=O)O
• InChI: InChI=1S/C13H17N5O3/c1-17-4-8-5-18(7-13(8,6-17)12(20)21)10-3-15-2-9(16-10)11(14)19/h2-3,8H,4-7H2,1H3,(H2,14,19)(H,20,21)/t8-,13-/m0/s1
• InChIKey: KRXJEFIPTMRSBJ-SDBXPKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(6-carbamoylpyrazin-2-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(6-carbamoylpyrazin-2-yl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[6-(aminocarbonyl)pyrazin-2-yl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6759098
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9974656
• LogD (pH = 7.4): -4.0011754
• Log P: -3.997214
• 摩尔折射率: 74.8623 cm^3
• 极化性: 27.952478 Å^3
• 极化表面积: 112.65 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: 2
• Log P: -0.13
• LOG S: -2.52
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3