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

• ChemBase编号: 683142
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1cc(ncn1)CC)CC2
• Canonical SMILES: CCc1ncnc(c1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-2-14-9-16(21-12-20-14)22-7-5-19(6-8-22)10-15(18(25)26)23(11-19)17(24)13-3-4-13/h9,12-13,15H,2-8,10-11H2,1H3,(H,25,26)
• InChIKey: FWDPNBMQBDTHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.511984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.423372
• LogD (pH = 7.4): -1.5648127
• Log P: -0.3145429
• 摩尔折射率: 97.1187 cm^3
• 极化性: 36.804794 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: 0.73
• LOG S: -2.44
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4