4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid

• ChemBase编号: 839681
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(C(=O)O)CN(Cc2cnc(nc2)C2CCCCC2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C16H23N3O3/c20-16(21)14-11-19(6-7-22-14)10-12-8-17-15(18-9-12)13-4-2-1-3-5-13/h8-9,13-14H,1-7,10-11H2,(H,20,21)
• InChIKey: HNGYAUXLHUXBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[(2-cyclohexylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
• 别名: 4-[(2-cyclohexyl-5-pyrimidinyl)methyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2224503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97465575
• LogD (pH = 7.4): -1.6166558
• Log P: -0.90048444
• 摩尔折射率: 81.996 cm^3
• 极化性: 31.858328 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -4.12
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4