(3aR,6aR)-2-(5-methylthiophene-2-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 354139
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: [C@]12([C@@H](CN(C(=O)c3sc(cc3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O4S/c1-12-2-3-15(25-12)16(21)20-9-13-8-19(14-4-6-24-7-5-14)10-18(13,11-20)17(22)23/h2-3,13-14H,4-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: ADQGZMHQHCTSOV-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(5-methylthiophene-2-carbonyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(5-methylthiophene-2-carbonyl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(5-methyl-2-thienyl)carbonyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6424522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6877536
• LogD (pH = 7.4): -1.6829326
• Log P: -1.6829778
• 摩尔折射率: 95.0211 cm^3
• 极化性: 36.322437 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3