(3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 528839
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(ccs1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1sccc1C)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H24N2O3S/c1-12-5-6-24-15(12)9-19-7-14-8-20(16(21)13-3-2-4-13)11-18(14,10-19)17(22)23/h5-6,13-14H,2-4,7-11H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: RCNXVKSBMNIXJY-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[(3-methyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9555316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6904092
• LogD (pH = 7.4): -0.681947
• Log P: -0.6812043
• 摩尔折射率: 92.4728 cm^3
• 极化性: 35.78047 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4