(8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 766087
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(O)(CC=C)CC=C)C[C@@H](CC2)O
• Canonical SMILES: C=CCC(CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O)(CC=C)O
• InChI: InChI=1S/C16H24N2O4/c1-3-6-16(22,7-4-2)11-17-10-14(20)18-8-5-12(19)9-13(18)15(17)21/h3-4,12-13,19,22H,1-2,5-11H2/t12-,13+/m1/s1
• InChIKey: BGSAXMZHHOKZQY-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-(2-allyl-2-hydroxypent-4-en-1-yl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Log P: -0.89994264
• 摩尔折射率: 82.5575 cm^3
• 极化性: 31.95482 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.207847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89994264
• LogD (pH = 7.4): -0.8999427

Provided by Chembridge

• Log P: -0.2
• LOG S: -2.59
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2