2-acetyl-8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 767901
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(c(cn1)C)CC)CC2)C(=O)C
• Canonical SMILES: CCc1nc(ncc1C)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-4-14-12(2)10-19-17(20-14)21-7-5-18(6-8-21)9-15(16(24)25)22(11-18)13(3)23/h10,15H,4-9,11H2,1-3H3,(H,24,25)
• InChIKey: XDODPRWONAXLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(4-ethyl-5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-ethyl-5-methyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.289976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5510901
• LogD (pH = 7.4): -1.8973086
• Log P: 0.62801343
• 摩尔折射率: 94.3932 cm^3
• 极化性: 35.618656 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.25
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3