(3aS,6aS)-2-methyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 820854
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(C(=O)c3nccnc3)CC1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C1CCN(CC1)C(=O)c1cnccn1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-21-9-13-10-23(12-18(13,11-21)17(25)26)14-2-6-22(7-3-14)16(24)15-8-19-4-5-20-15/h4-5,8,13-14H,2-3,6-7,9-12H2,1H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: APMOUBNCWMOFBE-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5294642
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -6.657476
• LogD (pH = 7.4): -4.8976355
• Log P: -4.2475777
• 摩尔折射率: 95.3647 cm^3
• 极化性: 36.749653 Å^3
• 极化表面积: 89.87 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: 7
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.57
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3