9-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 471769
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(ncc(C(=O)N2CCC3(CC2)OCCCC3O)cn1)N1CCOCC1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c23-15-2-1-9-26-18(15)3-5-21(6-4-18)16(24)14-12-19-17(20-13-14)22-7-10-25-11-8-22/h12-13,15,23H,1-11H2
• InChIKey: MEFIXDAVAROYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.42357522
• LogD (pH = 7.4): -0.4235261
• Log P: -0.42352536
• 摩尔折射率: 96.9118 cm^3
• 极化性: 36.36188 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.69
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 2