1-methyl-4-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 554770
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-12-19-10-13(16(25)20-12)9-15(24)22-8-7-21(2)17(11-22)4-3-14(23)18-6-5-17/h10H,3-9,11H2,1-2H3,(H,18,23)(H,19,20,25)
• InChIKey: GYVTXTWZXDUPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.262234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.707919
• LogD (pH = 7.4): -2.9457066
• Log P: -2.4249578
• 摩尔折射率: 92.353 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.76
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2