3-hydroxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 658296
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)Nc1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H24N4O3/c1-14-21-8-5-18(22-14)15-3-2-4-16(11-15)23-19(26)24-9-6-20(7-10-24)12-17(25)13-27-20/h2-5,8,11,17,25H,6-7,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: RQGCWUCSYHHPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.170878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1156393
• LogD (pH = 7.4): 1.117245
• Log P: 1.1172662
• 摩尔折射率: 102.668 cm^3
• 极化性: 40.0115 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2