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

• ChemBase编号: 483209
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O5/c1-19(31)27-22-10-8-21(9-11-22)16-28-14-12-26(13-15-28)24(33)29(18-23(32)35-2)25(34)30(26)17-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,27,31)
• InChIKey: BVFGPPWPAUNUEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 131.2723 cm^3
• 极化性: 50.172073 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3758643
• LogD (pH = 7.4): 0.35988936
• Log P: 1.5626189

Provided by Chembridge

• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.45