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

• ChemBase编号: 684816
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1cc(C3CC3)ncn1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncnc(c1)C1CC1)C1CC1
• InChI: InChI=1S/C20H26N4O3/c25-18(14-3-4-14)24-11-20(10-16(24)19(26)27)5-7-23(8-6-20)17-9-15(13-1-2-13)21-12-22-17/h9,12-14,16H,1-8,10-11H2,(H,26,27)
• InChIKey: BFOBQUYFAGTQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5046816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3202921
• LogD (pH = 7.4): -1.5394226
• Log P: -0.15876558
• 摩尔折射率: 99.891 cm^3
• 极化性: 37.92015 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4