1-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 525816
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(scc(c1)CN([C@@H]1[C@@H](O)COC1)CC)C(=O)C
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NO3S/c1-3-14(11-6-17-7-12(11)16)5-10-4-13(9(2)15)18-8-10/h4,8,11-12,16H,3,5-7H2,1-2H3/t11-,12-/m0/s1
• InChIKey: YVTVKUFTGIOQCH-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 13.715459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34951717
• LogD (pH = 7.4): 0.8589841
• Log P: 0.9529111
• 摩尔折射率: 71.3492 cm^3
• 极化性: 27.759783 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 0.75
• LOG S: -0.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5