(3aS,7aR)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 328019
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [C@]12(CN(C(=O)c3ncc(nc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1cnc(cn1)C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-10-5-17-12(6-16-10)13(20)19-7-11-3-4-18(2)8-15(11,9-19)14(21)22/h5-6,11H,3-4,7-9H2,1-2H3,(H,21,22)/t11-,15-/m0/s1
• InChIKey: BUECGLGALWDHNQ-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(5-methylpyrazine-2-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(5-methylpyrazin-2-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6823397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.718176
• LogD (pH = 7.4): -3.724041
• Log P: -3.7179792
• 摩尔折射率: 79.2049 cm^3
• 极化性: 30.369413 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.32
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2