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

• ChemBase编号: 643657
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O4S/c1-13(22)17-6-14(10-26-17)7-20-8-15-9-21(16-2-4-25-5-3-16)12-19(15,11-20)18(23)24/h6,10,15-16H,2-5,7-9,11-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: HDDWDKXGKBERQT-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7746315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1044285
• LogD (pH = 7.4): -2.1718326
• Log P: -2.1324377
• 摩尔折射率: 100.0385 cm^3
• 极化性: 38.790222 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.22
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5