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

• ChemBase编号: 328736
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C29H36N4O3/c1-20(2)18-32-28(36)33(26-16-23-6-4-5-7-24(23)17-26)27(35)29(32)12-14-31(15-13-29)19-22-8-10-25(11-9-22)30-21(3)34/h4-11,20,26H,12-19H2,1-3H3,(H,30,34)
• InChIKey: ZPPUPPDLJAESJO-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-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): 0.64414304
• LogD (pH = 7.4): 2.3830261
• Log P: 3.5713615
• 摩尔折射率: 141.8976 cm^3
• 极化性: 54.175945 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.15
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5