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

• ChemBase编号: 341287
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: [C@@]12([C@H](CN(C1)CC1CCC1)CN(C2)Cc1ncc(nc1)C)C(=O)O
• Canonical SMILES: Cc1cnc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O2/c1-13-5-20-16(6-19-13)10-22-9-15-8-21(7-14-3-2-4-14)11-18(15,12-22)17(23)24/h5-6,14-15H,2-4,7-12H2,1H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: IGXKSDIPGAYMIK-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2810953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3131845
• LogD (pH = 7.4): -2.5818481
• Log P: -2.562099
• 摩尔折射率: 90.5688 cm^3
• 极化性: 35.62394 Å^3
• 极化表面积: 69.56 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: 1.11
• LOG S: -4.63
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5