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

• ChemBase编号: 667160
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCCn1cncc1)CN(C2)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(C)C)C(=O)O)CCCn1cncc1
• InChI: InChI=1S/C17H26N4O3/c1-13(2)20-8-14-9-21(11-17(14,10-20)16(23)24)15(22)4-3-6-19-7-5-18-12-19/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H,23,24)/t14-,17-/m1/s1
• InChIKey: OWYVISWJKWEIJO-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3840775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5089772
• LogD (pH = 7.4): -3.0231729
• Log P: -2.9758513
• 摩尔折射率: 89.9011 cm^3
• 极化性: 34.752537 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.13
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6