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

• ChemBase编号: 728183
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C(=O)OC)cc1)CCc1ccccc1)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C(=O)OC)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-3-28-24(31)26(29(25(28)32)16-13-20-7-5-4-6-8-20)14-17-27(18-15-26)19-21-9-11-22(12-10-21)23(30)33-2/h4-12H,3,13-19H2,1-2H3
• InChIKey: YZEDJYRMKQOMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57241535
• LogD (pH = 7.4): 2.3390734
• Log P: 3.3499773
• 摩尔折射率: 127.0845 cm^3
• 极化性: 48.9242 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.56
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6