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

• ChemBase编号: 785524
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O5/c1-33-22-10-8-21(9-11-22)18-27-16-13-26(14-17-27)24(31)28(19-23(30)34-2)25(32)29(26)15-12-20-6-4-3-5-7-20/h3-11H,12-19H2,1-2H3
• InChIKey: LHLXMRGKRPKRTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3966148
• LogD (pH = 7.4): 1.3590977
• Log P: 2.4558985
• 摩尔折射率: 127.6275 cm^3
• 极化性: 49.640835 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.72
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7