9-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 409778
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(c(OCC(=C)C)cc1)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C21H31N3O3/c1-4-26-19-13-17(5-6-18(19)27-15-16(2)3)14-24-11-7-21(8-12-24)20(25)22-9-10-23-21/h5-6,13,23H,2,4,7-12,14-15H2,1,3H3,(H,22,25)
• InChIKey: SYGQBVCNFFFDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.853752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5258989
• LogD (pH = 7.4): 0.5395009
• Log P: 1.5258162
• 摩尔折射率: 106.7511 cm^3
• 极化性: 41.863354 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7