5-ethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]thiophene-3-carboxamide

• ChemBase编号: 535958
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C16H24N2O2S/c1-2-13-9-11(10-21-13)16(19)18-15-4-3-14(15)17-12-5-7-20-8-6-12/h9-10,12,14-15,17H,2-8H2,1H3,(H,18,19)/t14-,15+/m1/s1
• InChIKey: YLPDYJSCLPIWOE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]thiophene-3-carboxamide
• 别名: 5-ethyl-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1506575
• LogD (pH = 7.4): -0.1678405
• Log P: 2.0405478
• 摩尔折射率: 84.8005 cm^3
• 极化性: 32.77567 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.67
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5