(8R,9aS)-8-hydroxy-2-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 573687
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1sc(nc1C)CCC
• Canonical SMILES: Cc1nc(sc1CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O)CCC
• InChI: InChI=1S/C16H23N3O3S/c1-3-4-14-17-10(2)13(23-14)8-18-9-15(21)19-6-5-11(20)7-12(19)16(18)22/h11-12,20H,3-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: YYKWPSSNIVCYTB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31914413
• LogD (pH = 7.4): -0.31796876
• Log P: -0.31795374
• 摩尔折射率: 86.7352 cm^3
• 极化性: 33.547077 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4