8-(4-methylpyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 482409
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H26N4O3/c1-3-6-22-11-18(9-15(22)17(24)25)4-7-21(8-5-18)16(23)14-10-19-12-20-13(14)2/h10,12,15H,3-9,11H2,1-2H3,(H,24,25)
• InChIKey: NGQXIOXGWBKTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-methylpyrimidine-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4-methyl-5-pyrimidinyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.78098756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2906358
• LogD (pH = 7.4): -2.290809
• Log P: -2.2906034
• 摩尔折射率: 94.2237 cm^3
• 极化性: 35.861366 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -4.94
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4