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

• ChemBase编号: 513150
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCNc1cnccc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCCNc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c21-13-4-8-20-14(9-13)16(23)19(11-15(20)22)7-2-6-18-12-3-1-5-17-10-12/h1,3,5,10,13-14,18,21H,2,4,6-9,11H2/t13-,14+/m1/s1
• InChIKey: SFDGFVZLIROXEX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-{3-[(pyridin-3-yl)amino]propyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-[3-(pyridin-3-ylamino)propyl]-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-[3-(pyridin-3-ylamino)propyl]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: 2
• LogD (pH = 5.5): -2.4255867
• LogD (pH = 7.4): -2.1228004
• Log P: -2.1164122
• 摩尔折射率: 85.8613 cm^3
• 极化性: 32.458267 Å^3
• 极化表面积: 85.77 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: 2
• Log P: -0.22
• LOG S: -2.65
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5