(3aR,6aR)-2-(cyclobutylmethyl)-5-[6-(dimethylcarbamoyl)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 572170
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [C@]12([C@@H](CN(C1)c1nc(C(=O)N(C)C)cnc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)17(25)15-6-20-7-16(21-15)24-10-14-9-23(8-13-4-3-5-13)11-19(14,12-24)18(26)27/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,26,27)/t14-,19-/m1/s1
• InChIKey: VKIVGENZOOYIEW-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[6-(dimethylcarbamoyl)pyrazin-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(cyclobutylmethyl)-5-[6-(dimethylcarbamoyl)pyrazin-2-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-{6-[(dimethylamino)carbonyl]pyrazin-2-yl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7407854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3252063
• LogD (pH = 7.4): -2.3250687
• Log P: -2.3247871
• 摩尔折射率: 101.1987 cm^3
• 极化性: 38.20934 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5