(3R,4R)-3-{ethyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 735428
• 分子式: C17H21NO5S
• 平均质量: 351.41734
• 单一同位素质量: 351.11404378
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1cc2oc(=O)cc(c2cc1)C)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H21NO5S/c1-3-18(14-9-24(21,22)10-15(14)19)8-12-4-5-13-11(2)6-17(20)23-16(13)7-12/h4-7,14-15,19H,3,8-10H2,1-2H3/t14-,15-/m0/s1
• InChIKey: QWXCQKWBEDSDHH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-{ethyl[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-{ethyl[(4-methyl-2-oxochromen-7-yl)methyl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: 7-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 13.712768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40603587
• LogD (pH = 7.4): 0.4363705
• Log P: 0.4707479
• 摩尔折射率: 90.3564 cm^3
• 极化性: 36.052742 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.69
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4