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

• ChemBase编号: 379837
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-13-14(2)21(3)17(20-13)10-22-8-15-9-23(16-4-6-26-7-5-16)12-19(15,11-22)18(24)25/h15-16H,4-12H2,1-3H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: YDZZLWLPBDQOIF-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6891499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.241576
• LogD (pH = 7.4): -3.1640918
• Log P: -3.091562
• 摩尔折射率: 99.6655 cm^3
• 极化性: 38.465683 Å^3
• 极化表面积: 70.83 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: 2.93
• LOG S: -6.42
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4