4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2,5-dimethyl-1,3-thiazole

• ChemBase编号: 519331
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)nc(sc1C)C
• Canonical SMILES: O=C(c1nc(sc1C)C)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C12H17N3OS/c1-7-11(14-8(2)17-7)12(16)15-5-9-3-13-4-10(9)6-15/h9-10,13H,3-6H2,1-2H3/t9-,10+
• InChIKey: MBMYITRMYUSWHH-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2,5-dimethyl-1,3-thiazole
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2,5-dimethyl-1,3-thiazole
• 别名: (3aR*,6aS*)-2-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9658272
• LogD (pH = 7.4): -2.8541465
• Log P: 0.27458188
• 摩尔折射率: 67.578 cm^3
• 极化性: 25.62588 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.78
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1