8-[5-(propan-2-yl)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 694665
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(C(C)C)cncn1)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncncc1C(C)C
• InChI: InChI=1S/C19H30N4O2/c1-4-7-23-12-19(10-16(23)18(24)25)5-8-22(9-6-19)17-15(14(2)3)11-20-13-21-17/h11,13-14,16H,4-10,12H2,1-3H3,(H,24,25)
• InChIKey: SBBDFRRYTWYIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(propan-2-yl)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-isopropylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-isopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2127346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10437624
• LogD (pH = 7.4): 0.22560708
• Log P: 0.22651811
• 摩尔折射率: 99.6933 cm^3
• 极化性: 37.805664 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5