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

• ChemBase编号: 487037
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1ccccn1
• InChI: InChI=1S/C26H33N5O4/c1-20(32)28-22-9-7-21(8-10-22)18-29-15-11-26(12-16-29)24(33)30(19-23-6-3-4-13-27-23)25(34)31(26)14-5-17-35-2/h3-4,6-10,13H,5,11-12,14-19H2,1-2H3,(H,28,32)
• InChIKey: MJBFFRUCAPNNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(3-methoxypropyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[1-(3-methoxypropyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[1-(3-methoxypropyl)-2,4-dioxo-3-(2-pyridinylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1287777
• LogD (pH = 7.4): -0.37302995
• Log P: 0.81552523
• 摩尔折射率: 133.6484 cm^3
• 极化性: 51.032825 Å^3
• 极化表面积: 95.08 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: 0.49
• LOG S: -4.41
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 8