(2R,6S)-2,6-dimethyl-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]morpholine

• ChemBase编号: 466487
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H21NO3S/c1-10-8-16(9-11(2)19-10)15(17)14-6-5-13(20-14)12-4-3-7-18-12/h5-6,10-12H,3-4,7-9H2,1-2H3/t10-,11+,12?
• InChIKey: UEYAQDHTFSLWFZ-FOSCPWQOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2725499
• LogD (pH = 7.4): 2.2725499
• Log P: 2.2725499
• 摩尔折射率: 78.2942 cm^3
• 极化性: 30.213993 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.35
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2