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

• ChemBase编号: 494372
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc(sc1)CCC)C[C@@H](CC2)O
• Canonical SMILES: CCCc1nc(cs1)CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C15H21N3O3S/c1-2-3-13-16-10(9-22-13)7-17-8-14(20)18-5-4-11(19)6-12(18)15(17)21/h9,11-12,19H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: YBIWICNCAQYKRL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50101876
• LogD (pH = 7.4): -0.5003006
• Log P: -0.50029147
• 摩尔折射率: 81.8374 cm^3
• 极化性: 31.79786 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: -0.23
• LOG S: -2.67
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4