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

• ChemBase编号: 505554
• 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)Cc1n(ccn1)CCC)C(=O)O
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H30N4O3/c1-2-6-22-7-5-20-17(22)12-21-10-15-11-23(16-3-8-26-9-4-16)14-19(15,13-21)18(24)25/h5,7,15-16H,2-4,6,8-14H2,1H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: WIWYLASUCKAWPZ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(oxan-4-yl)-5-[(1-propyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(oxan-4-yl)-5-[(1-propylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-propyl-1H-imidazol-2-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: 2.4991663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4340878
• LogD (pH = 7.4): -2.5826705
• Log P: -2.542233
• 摩尔折射率: 99.1969 cm^3
• 极化性: 38.616104 Å^3
• 极化表面积: 70.83 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: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -6.54
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6