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

• ChemBase编号: 681172
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCOCC)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C16H24N4O4/c1-2-24-6-3-14(21)20-8-12-7-19(9-13-17-4-5-18-13)10-16(12,11-20)15(22)23/h4-5,12H,2-3,6-11H2,1H3,(H,17,18)(H,22,23)/t12-,16-/m1/s1
• InChIKey: VBZSBNXCMSLZTI-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0245132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6214316
• LogD (pH = 7.4): -3.8150644
• Log P: -3.6235619
• 摩尔折射率: 86.7247 cm^3
• 极化性: 33.64946 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.85
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7