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

• ChemBase编号: 409686
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-2-17-21-8-5-15(22-17)12-23-9-6-20(7-10-23)11-16(19(26)27)24(13-20)18(25)14-3-4-14/h5,8,14,16H,2-4,6-7,9-13H2,1H3,(H,26,27)
• InChIKey: NQLPSPIATAYJTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4416666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.447756
• LogD (pH = 7.4): -1.6616994
• Log P: -1.4514086
• 摩尔折射率: 100.43 cm^3
• 极化性: 39.016098 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.93
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5