(8R,9aS)-2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 537243
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc(cs1)C(C)(C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C16H23N3O3S/c1-16(2,3)12-9-23-13(17-12)7-18-8-14(21)19-5-4-10(20)6-11(19)15(18)22/h9-11,20H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: VSKZHCLPWKHBDI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15405227
• LogD (pH = 7.4): 0.15413935
• Log P: 0.15414047
• 摩尔折射率: 86.3119 cm^3
• 极化性: 33.62534 Å^3
• 极化表面积: 73.74 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: 0.04
• LOG S: -3.0
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3