(3aS,6aS)-2-cyclopentyl-5-(thian-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 556107
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)C1CCSCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)C1CCSCC1
• InChI: InChI=1S/C17H28N2O2S/c20-16(21)17-11-18(14-3-1-2-4-14)9-13(17)10-19(12-17)15-5-7-22-8-6-15/h13-15H,1-12H2,(H,20,21)/t13-,17-/m0/s1
• InChIKey: ZEQWQLKZGNZQAC-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9472432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4640713
• LogD (pH = 7.4): -3.1831353
• Log P: -1.1201956
• 摩尔折射率: 90.524 cm^3
• 极化性: 35.751915 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3