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

• ChemBase编号: 486334
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O5/c1-20(32)28-23-10-8-22(9-11-23)18-29-16-13-27(14-17-29)25(34)30(19-24(33)36-2)26(35)31(27)15-12-21-6-4-3-5-7-21/h3-11H,12-19H2,1-2H3,(H,28,32)
• InChIKey: HGAIPMPXHVEICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(4-acetamidophenyl)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-acetamidophenyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[4-(acetylamino)benzyl]-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: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0759383
• LogD (pH = 7.4): 0.6629447
• Log P: 1.8512801
• 摩尔折射率: 136.0273 cm^3
• 极化性: 52.011066 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 2.39
• LOG S: -4.98
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8