(3aR,6aR)-2-(3-ethoxypropanoyl)-5-(3-methylbut-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 579337
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCOCC)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC=C(C)C)C(=O)O
• InChI: InChI=1S/C17H28N2O4/c1-4-23-8-6-15(20)19-10-14-9-18(7-5-13(2)3)11-17(14,12-19)16(21)22/h5,14H,4,6-12H2,1-3H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: LWTRKOCBZAZXTL-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4381988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2780359
• LogD (pH = 7.4): -2.2785242
• Log P: -2.2760088
• 摩尔折射率: 88.9485 cm^3
• 极化性: 34.308083 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.25
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7