(3aR,6aR)-2-[4-(1H-imidazol-1-yl)butanoyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 717956
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCCn1cncc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCCn1cncc1)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-25-8-7-20-9-14-10-21(12-17(14,11-20)16(23)24)15(22)3-2-5-19-6-4-18-13-19/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: YLXORPCHGVCNDH-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.289162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3155007
• LogD (pH = 7.4): -3.7818081
• Log P: -3.741751
• 摩尔折射率: 91.7772 cm^3
• 极化性: 35.47992 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.6
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 8