2-acetyl-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 650667
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)C(C)C)C)CC2)C(=O)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-12(2)15-9-17(21-13(3)20-15)22-7-5-19(6-8-22)10-16(18(25)26)23(11-19)14(4)24/h9,12,16H,5-8,10-11H2,1-4H3,(H,25,26)
• InChIKey: PROBJOXPGNDNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(6-isopropyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(6-isopropyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4970145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47915676
• LogD (pH = 7.4): -1.0401595
• Log P: -0.46107927
• 摩尔折射率: 98.9184 cm^3
• 极化性: 37.447376 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: 0.99
• LOG S: -2.67
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3