(3aR,6aS)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 386176
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-2-3-4-12-16-5-10(18-12)6-19-7-11-13(20)17-8-15(11,9-19)14(21)22/h5,11H,2-4,6-9H2,1H3,(H,16,18)(H,17,20)(H,21,22)/t11-,15+/m0/s1
• InChIKey: OIBCKVWPNWRXSM-XHDPSFHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9603446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7277641
• LogD (pH = 7.4): -2.7330112
• Log P: -2.7032785
• 摩尔折射率: 79.749 cm^3
• 极化性: 31.011381 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.04
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6