2-{3-[(3R,8aR)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine

• ChemBase编号: 4015
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: NC(=NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=O)N
• Canonical SMILES: O=C1N[C@H](CCCN=C(N)N)C(=O)N2[C@@H]1CCC2
• InChI: InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m1/s1
• InChIKey: ZRJHYOXNWCMGMW-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,8aR)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine
• IUPAC传统名: 2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine
• 别名: N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine

登记号

• PubChem SID: 160967450; 46505787
• PubChem CID: 9856385

理论计算性质

JChem

• Acid pKa: 11.50365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1795936
• LogD (pH = 7.4): -4.1485233
• Log P: -2.1277528
• 摩尔折射率: 65.4169 cm^3
• 极化性: 25.03644 Å^3
• 极化表面积: 113.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.52
• LOG S: -1.63
• 溶解度: 5.93e+00 g/l

详细说明

DrugBank - DB04433

Drug information: experimental