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

• ChemBase编号: 604563
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1c(ncc1)CC)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc[nH]c1)C(=O)O
• InChI: InChI=1S/C18H24N6O3/c1-2-15-20-3-4-23(15)9-16(25)24-7-13-6-22(8-14-5-19-12-21-14)10-18(13,11-24)17(26)27/h3-5,12-13H,2,6-11H2,1H3,(H,19,21)(H,26,27)/t13-,18-/m0/s1
• InChIKey: ABQASWLTKHYCPF-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9544687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4328837
• LogD (pH = 7.4): -3.3575768
• Log P: -3.4023364
• 摩尔折射率: 97.3921 cm^3
• 极化性: 37.43365 Å^3
• 极化表面积: 107.35 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: 2
• Log P: -0.97
• LOG S: -2.4
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6