(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 716318
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-3-14-6-7-15(25-14)9-20-10-16-17(22)21(8-13-4-5-13)12-19(16,11-20)18(23)24/h6-7,13,16H,2-5,8-12H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: PRTSLECIKIPTHK-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[(5-propylfuran-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[(5-propylfuran-2-yl)methyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-[(5-propyl-2-furyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5595922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2130969
• LogD (pH = 7.4): -1.2153977
• Log P: -1.2104669
• 摩尔折射率: 92.5511 cm^3
• 极化性: 35.83967 Å^3
• 极化表面积: 73.99 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: 2.81
• LOG S: -4.13
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7