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

• ChemBase编号: 453544
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(nc(c1)C)N)CC2
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-11-8-14(21-17(19)20-11)22-6-4-18(5-7-22)9-13(16(25)26)23(10-18)15(24)12-2-3-12/h8,12-13H,2-7,9-10H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: VJVIZTOTQDWGLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5487883
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3417951
• LogD (pH = 7.4): -1.4291713
• Log P: -1.3466108
• 摩尔折射率: 97.1382 cm^3
• 极化性: 36.13258 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: 0.31
• LOG S: -3.4
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 3