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

• ChemBase编号: 822281
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: [C@]12([C@@H](CN(c3sc(nn3)C(C)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)c1nnc(s1)C(C)C)CC1CCC1
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)14-18-19-16(24-14)21-8-13-7-20(6-12-4-3-5-12)9-17(13,10-21)15(22)23/h11-13H,3-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: OLDVTUUJGLLZON-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.62336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34586012
• LogD (pH = 7.4): -0.342446
• Log P: -0.34175518
• 摩尔折射率: 95.1458 cm^3
• 极化性: 35.824768 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.64
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5