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

• ChemBase编号: 640846
• 分子式: C13H23N3O4S
• 平均质量: 317.40442
• 单一同位素质量: 317.14092723
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1n(ccn1)CCOC)CC
• Canonical SMILES: COCCn1ccnc1CN([C@H]1CS(=O)(=O)C[C@@H]1O)CC
• InChI: InChI=1S/C13H23N3O4S/c1-3-15(11-9-21(18,19)10-12(11)17)8-13-14-4-5-16(13)6-7-20-2/h4-5,11-12,17H,3,6-10H2,1-2H3/t11-,12-/m0/s1
• InChIKey: HGPXEZPCNHNECI-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-[ethyl({[1-(2-methoxyethyl)imidazol-2-yl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-(ethyl{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}amino)tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.712602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0641134
• LogD (pH = 7.4): -1.524817
• Log P: -1.5073636
• 摩尔折射率: 78.8058 cm^3
• 极化性: 31.837135 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: 0.38
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7