2-cyclopropanecarbonyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 625757
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c3c([nH]cn3)ncn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N6O3/c25-16(11-1-2-11)24-8-18(7-12(24)17(26)27)3-5-23(6-4-18)15-13-14(20-9-19-13)21-10-22-15/h9-12H,1-8H2,(H,26,27)(H,19,20,21,22)
• InChIKey: GPRFCCYQROCEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(9H-purin-6-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6522906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3931012
• LogD (pH = 7.4): -2.8039877
• Log P: -0.9267312
• 摩尔折射率: 96.7634 cm^3
• 极化性: 36.89566 Å^3
• 极化表面积: 115.31 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3