N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 381157
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H26N4OS/c1-10(2)16-17-11(3)14(22-16)15(21)18-12-7-13-9-19(4)5-6-20(13)8-12/h10,12-13H,5-9H2,1-4H3,(H,18,21)/t12-,13-/m0/s1
• InChIKey: NRRSGBLQTAWSOF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.968298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6109953
• LogD (pH = 7.4): 0.1507585
• Log P: 1.2104844
• 摩尔折射率: 89.5652 cm^3
• 极化性: 34.49571 Å^3
• 极化表面积: 48.47 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: 0.47
• LOG S: -1.95
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3