methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-6-methylpyrimidine-4-carboxylate

• ChemBase编号: 319577
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(nc(C(=O)OC)cc(n1)C)N1CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nc(C)cc(n2)C(=O)OC)CCC1=O
• InChI: InChI=1S/C19H28N4O4/c1-14-11-15(17(26)27-2)21-18(20-14)23-8-3-6-19(13-23)7-5-16(25)22(12-19)9-4-10-24/h11,24H,3-10,12-13H2,1-2H3
• InChIKey: HXJJUGCWTIYHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-6-methylpyrimidine-4-carboxylate
• IUPAC传统名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-6-methylpyrimidine-4-carboxylate
• 别名: methyl 2-[8-(3-hydroxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-6-methyl-4-pyrimidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56709045
• LogD (pH = 7.4): 0.56756526
• Log P: 0.56757134
• 摩尔折射率: 101.5075 cm^3
• 极化性: 38.410374 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.13
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6