2-(dimethylamino)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 425323
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)CCC(c1oc(cc1)C)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC2(CC1)N=C(NC2=O)N(C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(15-6-5-14(2)24-15)7-10-22-11-8-18(9-12-22)16(23)19-17(20-18)21(3)4/h5-6,13H,7-12H2,1-4H3,(H,19,20,23)
• InChIKey: PXCQNEXYOCLXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[3-(5-methylfuran-2-yl)butyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[3-(5-methyl-2-furyl)butyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.179897
• LogD (pH = 7.4): -0.27581903
• Log P: 1.3407228
• 摩尔折射率: 94.9203 cm^3
• 极化性: 35.97082 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5