(3aR,6aR)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 724299
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: [C@]12([C@@H](CN(c3sc(nn3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C15H22N4O3S/c1-10-16-17-14(23-10)19-7-11-6-18(12-2-4-22-5-3-12)8-15(11,9-19)13(20)21/h11-12H,2-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: TXBNBUZZKXGYPZ-IAQYHMDHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4350824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8521926
• LogD (pH = 7.4): -2.849346
• Log P: -2.8492777
• 摩尔折射率: 87.8769 cm^3
• 极化性: 32.90382 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.13
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3