methyl 2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetate

• ChemBase编号: 846587
• 分子式: C25H31N3O6
• 平均质量: 469.53014
• 单一同位素质量: 469.22128573
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)OC
• InChI: InChI=1S/C25H31N3O6/c1-32-18-21-9-8-20(34-21)16-26-14-11-25(12-15-26)23(30)27(17-22(29)33-2)24(31)28(25)13-10-19-6-4-3-5-7-19/h3-9H,10-18H2,1-2H3
• InChIKey: OHLKFXAXCKXRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• IUPAC传统名: methyl 2-(8-{[5-(methoxymethyl)furan-2-yl]methyl}-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
• 别名: methyl [8-{[5-(methoxymethyl)-2-furyl]methyl}-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): -1.1107365
• LogD (pH = 7.4): 0.6622338
• Log P: 1.4695942
• 摩尔折射率: 124.9998 cm^3
• 极化性: 48.398563 Å^3
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.54
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 8