methyl 2-{8-[(2-hydroxy-3-methoxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 342784
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1O)OC)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O6/c1-34-21-10-6-9-20(23(21)31)17-27-15-12-26(13-16-27)24(32)28(18-22(30)35-2)25(33)29(26)14-11-19-7-4-3-5-8-19/h3-10,31H,11-18H2,1-2H3
• InChIKey: KREVXEKIAWMQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(2-hydroxy-3-methoxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(2-hydroxy-3-methoxyphenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-(2-hydroxy-3-methoxybenzyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 8.597149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0349002
• LogD (pH = 7.4): 0.55573857
• Log P: 1.559513
• 摩尔折射率: 129.6084 cm^3
• 极化性: 50.267418 Å^3
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 99.62 Å^2
• 可自由旋转的化学键: 7