2-cyclohexyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 740639
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-21-13-16-8-5-9-20(16)12-14-10-18-17(19-11-14)15-6-3-2-4-7-15/h10-11,15-16H,2-9,12-13H2,1H3/t16-/m0/s1
• InChIKey: OZIBPZDEQNKANY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22173877
• LogD (pH = 7.4): 2.0060148
• Log P: 2.7793365
• 摩尔折射率: 85.3463 cm^3
• 极化性: 33.159695 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5