8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 691702
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc3c(OC(C3)(C)C)cc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C)C
• InChI: InChI=1S/C20H28N4O2/c1-19(2)12-15-11-14(5-6-16(15)26-19)13-24-9-7-20(8-10-24)17(25)21-18(22-20)23(3)4/h5-6,11H,7-10,12-13H2,1-4H3,(H,21,22,25)
• InChIKey: VTOIFCDGVRFOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4670035
• LogD (pH = 7.4): 0.6152671
• Log P: 1.7179885
• 摩尔折射率: 102.2279 cm^3
• 极化性: 39.11637 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 3