(8R,9aS)-8-hydroxy-2-[3-(morpholin-4-yl)propyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 596301
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCN1CCOCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCCN1CCOCC1
• InChI: InChI=1S/C15H25N3O4/c19-12-2-5-18-13(10-12)15(21)17(11-14(18)20)4-1-3-16-6-8-22-9-7-16/h12-13,19H,1-11H2/t12-,13+/m1/s1
• InChIKey: CZTHANOOAJWCOJ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8172417
• LogD (pH = 7.4): -2.5003014
• Log P: -2.3730946
• 摩尔折射率: 80.829 cm^3
• 极化性: 31.503347 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.7
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4