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

• ChemBase编号: 565542
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1nc(ncc1)C)CC2
• Canonical SMILES: Cc1nccc(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-19-7-4-15(20-12)21-8-5-18(6-9-21)10-14(17(24)25)22(11-18)16(23)13-2-3-13/h4,7,13-14H,2-3,5-6,8-11H2,1H3,(H,24,25)
• InChIKey: LDLCKUZPMGPKFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.528754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68372244
• LogD (pH = 7.4): -1.5764818
• Log P: -0.6419946
• 摩尔折射率: 92.5247 cm^3
• 极化性: 34.9748 Å^3
• 极化表面积: 86.63 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: 1
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3