2-(dimethylamino)-8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 512869
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(cc3c(c1)CCC3)OCC)CC2)N(C)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-27-18-13-16-7-5-6-15(16)12-17(18)14-25-10-8-21(9-11-25)19(26)22-20(23-21)24(2)3/h12-13H,4-11,14H2,1-3H3,(H,22,23,26)
• InChIKey: UOUABSWAIUQFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63238144
• LogD (pH = 7.4): 1.399407
• Log P: 2.3454418
• 摩尔折射率: 107.4911 cm^3
• 极化性: 40.879955 Å^3
• 极化表面积: 57.17 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: 2.91
• LOG S: -4.39
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5