(8R,9aS)-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 861628
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N12[C@H](C(=O)N(CC1=O)C/C=C(/CCC=C(C)C)\C)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)5-4-6-14(3)7-9-19-12-17(22)20-10-8-15(21)11-16(20)18(19)23/h5,7,15-16,21H,4,6,8-12H2,1-3H3/b14-7+/t15-,16+/m1/s1
• InChIKey: RTDZTHZMNPFOOS-RBBJEVKSSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78776187
• LogD (pH = 7.4): 0.78776187
• Log P: 0.7877619
• 摩尔折射率: 91.7908 cm^3
• 极化性: 34.98345 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5