8-(6-aminopyrimidin-4-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 481499
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: Nc1ncnc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c18-13-7-14(20-10-19-13)21-5-3-17(4-6-21)8-12(16(24)25)22(9-17)15(23)11-1-2-11/h7,10-12H,1-6,8-9H2,(H,24,25)(H2,18,19,20)
• InChIKey: PFPRMGMYNFPUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(6-amino-4-pyrimidinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5013945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5979279
• LogD (pH = 7.4): -1.9629507
• Log P: -1.5868781
• 摩尔折射率: 92.9142 cm^3
• 极化性: 34.374023 Å^3
• 极化表面积: 112.65 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: 2
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3