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

• ChemBase编号: 573554
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc3c(o1)ccc(c3)C(C)(C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C20H25N3O4/c1-20(2,3)12-4-5-16-14(8-12)21-17(27-16)10-22-11-18(25)23-7-6-13(24)9-15(23)19(22)26/h4-5,8,13,15,24H,6-7,9-11H2,1-3H3/t13-,15+/m1/s1
• InChIKey: DIHIODPVPVDTMS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(5-tert-butyl-1,3-benzoxazol-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: 15.148273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4561162
• LogD (pH = 7.4): 0.45611694
• Log P: 0.45611697
• 摩尔折射率: 98.1406 cm^3
• 极化性: 39.27705 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3