(8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 672097
• 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)Cc1nc3c([nH]1)cc(c(c3)C)C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H22N4O3/c1-10-5-13-14(6-11(10)2)20-16(19-13)8-21-9-17(24)22-4-3-12(23)7-15(22)18(21)25/h5-6,12,15,23H,3-4,7-9H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
• InChIKey: GKEKZYKLNPIYHJ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(5,6-dimethyl-1H-benzimidazol-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: 11.948479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4979464
• LogD (pH = 7.4): -0.13032413
• Log P: -0.12245794
• 摩尔折射率: 91.8025 cm^3
• 极化性: 36.328766 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.21
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2