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

• ChemBase编号: 707847
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1cccnc1
• InChI: InChI=1S/C25H31N5O4/c1-19(31)27-22-7-5-20(6-8-22)17-28-12-9-25(10-13-28)23(32)29(18-21-4-3-11-26-16-21)24(33)30(25)14-15-34-2/h3-8,11,16H,9-10,12-15,17-18H2,1-2H3,(H,27,31)
• InChIKey: HQKWTFUPMLGVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[1-(2-methoxyethyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[1-(2-methoxyethyl)-2,4-dioxo-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[1-(2-methoxyethyl)-2,4-dioxo-3-(3-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): -2.3248563
• LogD (pH = 7.4): -0.5152422
• Log P: 0.6740936
• 摩尔折射率: 129.3052 cm^3
• 极化性: 49.19449 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.58
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7