(8R,9aS)-2-{[1-(ethoxymethyl)cyclobutyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 756630
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: N12[C@H](C(=O)N(CC1=O)CC1(COCC)CCC1)C[C@@H](CC2)O
• Canonical SMILES: CCOCC1(CCC1)CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C16H26N2O4/c1-2-22-11-16(5-3-6-16)10-17-9-14(20)18-7-4-12(19)8-13(18)15(17)21/h12-13,19H,2-11H2,1H3/t12-,13+/m1/s1
• InChIKey: KRVWTKZHTFUJEM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-{[1-(ethoxymethyl)cyclobutyl]methyl}-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-{[1-(ethoxymethyl)cyclobutyl]methyl}-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-{[1-(ethoxymethyl)cyclobutyl]methyl}-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.14829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9108884
• LogD (pH = 7.4): -0.9108884
• Log P: -0.9108884
• 摩尔折射率: 81.0856 cm^3
• 极化性: 31.803722 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.98
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5