N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide

• ChemBase编号: 651024
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N4O3/c1-3-30-26(34)31(24-16-21-6-4-5-7-22(21)17-24)25(33)27(30)12-14-29(15-13-27)18-20-8-10-23(11-9-20)28-19(2)32/h4-11,24H,3,12-18H2,1-2H3,(H,28,32)
• InChIKey: TXKPNXTUMAVDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24335238
• LogD (pH = 7.4): 1.4955306
• Log P: 2.6838663
• 摩尔折射率: 132.902 cm^3
• 极化性: 50.49318 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.65
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4