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

• ChemBase编号: 545055
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1n(ccn1)CC)C(=O)O
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-2-21-6-5-19-16(21)11-20-9-14-10-22(15-3-7-25-8-4-15)13-18(14,12-20)17(23)24/h5-6,14-15H,2-4,7-13H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: PMVYONXSDCDGRQ-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(1-ethylimidazol-2-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(1-ethyl-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: 2.5736027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9949348
• LogD (pH = 7.4): -3.1094594
• Log P: -3.0648727
• 摩尔折射率: 94.6729 cm^3
• 极化性: 36.780273 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.98
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5