(8R,9aS)-8-hydroxy-2-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 701871
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1nc3c([nH]1)c(ccc3)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C18H22N4O3/c1-11-3-2-4-13-17(11)20-15(19-13)6-7-21-10-16(24)22-8-5-12(23)9-14(22)18(21)25/h2-4,12,14,23H,5-10H2,1H3,(H,19,20)/t12-,14+/m1/s1
• InChIKey: UFSZKAJIMGXBMO-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 12.187519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.933496
• LogD (pH = 7.4): -0.4132371
• Log P: -0.3988666
• 摩尔折射率: 91.4607 cm^3
• 极化性: 36.40856 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.16
• LOG S: -3.14
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3