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

• ChemBase编号: 602736
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc([nH]c1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-12-18-6-14(19-12)9-20-7-13-8-21(15-2-4-24-5-3-15)11-17(13,10-20)16(22)23/h6,13,15H,2-5,7-11H2,1H3,(H,18,19)(H,22,23)/t13-,17-/m0/s1
• InChIKey: FWKDGMBCVZMPPX-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.611899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8813787
• LogD (pH = 7.4): -3.652229
• Log P: -3.5169742
• 摩尔折射率: 89.6191 cm^3
• 极化性: 34.948257 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 0.94
• LOG S: -4.51
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4