(2-methoxyethyl)({[(2R,5S)-5-[(5-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})methylamine

• ChemBase编号: 454067
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: O1[C@H](Cc2cc(cnc2)OC)CC[C@@H]1CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1CC[C@H](O1)Cc1cncc(c1)OC)C
• InChI: InChI=1S/C16H26N2O3/c1-18(6-7-19-2)12-15-5-4-14(21-15)8-13-9-16(20-3)11-17-10-13/h9-11,14-15H,4-8,12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PBWXUULVOOYRJC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[(2R,5S)-5-[(5-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})methylamine
• IUPAC传统名: (2-methoxyethyl)({[(2R,5S)-5-[(5-methoxypyridin-3-yl)methyl]oxolan-2-yl]methyl})methylamine
• 别名: (2-methoxyethyl)({(2R*,5S*)-5-[(5-methoxypyridin-3-yl)methyl]tetrahydrofuran-2-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7622005
• LogD (pH = 7.4): 0.116664834
• Log P: 1.2593406
• 摩尔折射率: 82.6304 cm^3
• 极化性: 32.469124 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.46
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 8