8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 351038
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc3c(OCCO3)cc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H24N4O3/c1-21(2)17-19-16(23)18(20-17)5-7-22(8-6-18)12-13-3-4-14-15(11-13)25-10-9-24-14/h3-4,11H,5-10,12H2,1-2H3,(H,19,20,23)
• InChIKey: IHDBGHJMZDVCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2228882
• LogD (pH = 7.4): -0.14908203
• Log P: 0.6517521
• 摩尔折射率: 94.3555 cm^3
• 极化性: 36.209705 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3