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

• ChemBase编号: 472637
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O5/c1-30-20(27)17-25-21(28)23(10-13-24(14-11-23)19-8-15-31-16-9-19)26(22(25)29)12-7-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3
• InChIKey: IPKHRRLWFVAJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(oxan-4-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(oxan-4-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [2,4-dioxo-1-(2-phenylethyl)-8-(tetrahydro-2H-pyran-4-yl)-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): -2.5273638
• LogD (pH = 7.4): -1.2201403
• Log P: 0.8502827
• 摩尔折射率: 115.0272 cm^3
• 极化性: 44.886684 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.4
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6