3-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(4-methylphenyl)-3-oxopropanamide

• ChemBase编号: 367305
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CC(=O)Nc1ccc(cc1)C)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-3-5-15(6-4-14)21-16(24)13-17(25)23-10-7-19(8-11-23)18(26)20-9-12-22(19)2/h3-6H,7-13H2,1-2H3,(H,20,26)(H,21,24)
• InChIKey: DCJMFXKVYIWOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(4-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-{1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-N-(4-methylphenyl)-3-oxopropanamide
• 别名: 3-(1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)-N-(4-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.10054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0390142
• LogD (pH = 7.4): 0.14687915
• Log P: 0.23516063
• 摩尔折射率: 100.2473 cm^3
• 极化性: 37.893974 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.36
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3