8-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 614992
• 分子式: C18H21N5O5
• 平均质量: 387.38984
• 单一同位素质量: 387.1542688
• SMILES: c12c(cnn1cc(cn2)CN1CCC2(C(CC(=O)N2C)C(=O)O)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cnc2n(c1)ncc2C(=O)O)C
• InChI: InChI=1S/C18H21N5O5/c1-21-14(24)6-13(17(27)28)18(21)2-4-22(5-3-18)9-11-7-19-15-12(16(25)26)8-20-23(15)10-11/h7-8,10,13H,2-6,9H2,1H3,(H,25,26)(H,27,28)
• InChIKey: ALZWKJXIIHACMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-({3-carboxypyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3-carboxypyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1833172
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -5.377099
• LogD (pH = 7.4): -7.0573196
• Log P: -4.018297
• 摩尔折射率: 108.1656 cm^3
• 极化性: 36.93881 Å^3
• 极化表面积: 128.34 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: 8
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.91
• 极化表面积: 128.34 Å^2
• 可自由旋转的化学键: 4