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

• ChemBase编号: 414254
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: [C@]12([C@@H](CN(c3sc(nn3)C)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C16H24N4O2S/c1-11-17-18-15(23-11)20-8-12-7-19(13-5-3-2-4-6-13)9-16(12,10-20)14(21)22/h12-13H,2-10H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: CWSQEZNJYWRDOL-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5776227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0153239
• LogD (pH = 7.4): -1.0111804
• Log P: -1.0112082
• 摩尔折射率: 90.4156 cm^3
• 极化性: 33.99354 Å^3
• 极化表面积: 69.56 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: 1.84
• LOG S: -5.29
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3