2'-imino-5',6'-dihydro-2'H-dispiro[cyclopentane-1,3'-imidazo[1,2-c]imidazolidine-7',1''-cyclopentane]-5'-one

• ChemBase编号: 237019
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: N12C(=NC(=N)C32CCCC3)C2(NC1=O)CCCC2
• Canonical SMILES: O=C1NC2(C3=NC(=N)C4(N13)CCCC4)CCCC2
• InChI: InChI=1S/C13H18N4O/c14-9-13(7-3-4-8-13)17-10(15-9)12(16-11(17)18)5-1-2-6-12/h14H,1-8H2,(H,16,18)
• InChIKey: MEVSUPXHSFHNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-imino-5',6'-dihydro-2'H-dispiro[cyclopentane-1,3'-imidazo[1,2-c]imidazolidine-7',1''-cyclopentane]-5'-one
• IUPAC传统名: 2'-imino-6'H-dispiro[cyclopentane-1,3'-imidazo[1,2-c]imidazolidine-7',1''-cyclopentane]-5'-one
• 别名: 2'-imino-5',6'-dihydro-2'H-dispiro[cyclopentane-1,1'-imidazo[1,2-c]imidazolidine-4',1''-cyclopentane]-6'-one

登记号

• MDL号: MFCD22196661
• PubChem SID: 164292929
• PubChem CID: 71755841

理论计算性质

• Acid pKa: 12.559904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2669593
• LogD (pH = 7.4): 1.2685871
• Log P: 1.2686107
• 摩尔折射率: 76.3847 cm^3
• 极化性: 25.583368 Å^3
• 极化表面积: 68.55 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.802

产品相关信息

• 纯度: 95%