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

• ChemBase编号: 349774
• 分子式: C28H37N5O3
• 平均质量: 491.62508
• 单一同位素质量: 491.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CCCc1cccnc1)C
• InChI: InChI=1S/C28H37N5O3/c1-21(2)19-33-27(36)32(15-5-7-23-6-4-14-29-18-23)26(35)28(33)12-16-31(17-13-28)20-24-8-10-25(11-9-24)30-22(3)34/h4,6,8-11,14,18,21H,5,7,12-13,15-17,19-20H2,1-3H3,(H,30,34)
• InChIKey: PZLARISJDSSLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[1-(2-methylpropyl)-2,4-dioxo-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-[4-({1-isobutyl-2,4-dioxo-3-[3-(3-pyridinyl)propyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32107162
• LogD (pH = 7.4): 1.5089355
• Log P: 2.6986022
• 摩尔折射率: 141.3619 cm^3
• 极化性: 54.00955 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.39
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8