(3aR,6aR)-2-cyclopropanecarbonyl-5-[(5-methylpyrazin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 568127
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1ncc(nc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1cnc(cn1)C)C(=O)O)C1CC1
• InChI: InChI=1S/C17H22N4O3/c1-11-4-19-14(5-18-11)8-20-6-13-7-21(15(22)12-2-3-12)10-17(13,9-20)16(23)24/h4-5,12-13H,2-3,6-10H2,1H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: BWZMCQBRSZICED-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(5-methylpyrazin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-[(5-methylpyrazin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-[(5-methylpyrazin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7998881
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7625015
• LogD (pH = 7.4): -3.9429371
• Log P: -3.7618904
• 摩尔折射率: 85.6962 cm^3
• 极化性: 33.51341 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 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: 86.63 Å^2
• 可自由旋转的化学键: 4