1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide

• ChemBase编号: 248525
• 分子式: C11H22IN3O2
• 平均质量: 355.21575
• 单一同位素质量: 355.07567496
• SMILES: C12(OC(CO1)CNC(=N)N)CCC(CC2)C.I
• Canonical SMILES: CC1CCC2(CC1)OCC(O2)CNC(=N)N.I
• InChI: InChI=1S/C11H21N3O2.HI/c1-8-2-4-11(5-3-8)15-7-9(16-11)6-14-10(12)13;/h8-9H,2-7H2,1H3,(H4,12,13,14);1H
• InChIKey: XSXWTWDSAHQXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide
• IUPAC传统名: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide
• 别名: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide

登记号

• PubChem SID: 164304435
• PubChem CID: 71758516

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4510535
• LogD (pH = 7.4): -1.4479893
• Log P: 0.96436614
• 摩尔折射率: 71.3802 cm^3
• 极化性: 23.94308 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.154

产品相关信息

• 纯度: 95%