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

• ChemBase编号: 788059
• 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(c(c1)CC=C)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(CN2CCC3(CC2)NCCNC3=O)cc(c1OC)CC=C
• InChI: InChI=1S/C21H31N3O3/c1-4-6-17-13-16(14-18(27-5-2)19(17)26-3)15-24-11-7-21(8-12-24)20(25)22-9-10-23-21/h4,13-14,23H,1,5-12,15H2,2-3H3,(H,22,25)
• InChIKey: PORGOECBAUJLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.730829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4378583
• LogD (pH = 7.4): 0.6355169
• Log P: 1.6497759
• 摩尔折射率: 107.5937 cm^3
• 极化性: 41.860615 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: 1.73
• LOG S: -3.4
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7