4-{[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}morpholine

• ChemBase编号: 436496
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: O1[C@@H](CN2CCOCC2)CC[C@H]1Cc1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O2/c1-13-10-14(4-5-17-13)11-15-2-3-16(20-15)12-18-6-8-19-9-7-18/h4-5,10,15-16H,2-3,6-9,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: FUPQBSSKXJUSFN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[(2R,5S)-5-[(2-methylpyridin-4-yl)methyl]oxolan-2-yl]methyl}morpholine
• 别名: 4-({(2R*,5S*)-5-[(2-methylpyridin-4-yl)methyl]tetrahydrofuran-2-yl}methyl)morpholine

理论计算性质

JChem

• Log P: 1.3768572
• 摩尔折射率: 78.7897 cm^3
• 极化性: 30.982298 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8116699
• LogD (pH = 7.4): 1.2064265

Provided by Chembridge

• Log P: 0.68
• LOG S: 0.51
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0