2-{8-[(6-methylpyridin-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 830613
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-18-6-5-9-20(26-18)16-27-14-11-24(12-15-27)22(31)28(17-21(25)30)23(32)29(24)13-10-19-7-3-2-4-8-19/h2-9H,10-17H2,1H3,(H2,25,30)
• InChIKey: QLIALZFDAHMKTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(6-methylpyridin-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(6-methylpyridin-2-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(6-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.722132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3863394
• LogD (pH = 7.4): 0.27125242
• Log P: 0.6559027
• 摩尔折射率: 120.1298 cm^3
• 极化性: 46.58915 Å^3
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 7