2-{9-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 332462
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(nc(cc1N1CCC2(CN(C(=O)CC2)CC(=O)O)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-4-14-11-15(21-18(20-14)22(2)3)23-9-7-19(8-10-23)6-5-16(25)24(13-19)12-17(26)27/h11H,4-10,12-13H2,1-3H3,(H,26,27)
• InChIKey: GEWFBYUYLVSXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: {9-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7469182
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4232955
• LogD (pH = 7.4): -0.6436193
• Log P: -0.4344815
• 摩尔折射率: 104.3041 cm^3
• 极化性: 38.677227 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5