N-{[5-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 441541
• 分子式: C14H24N2O6S2
• 平均质量: 380.48016
• 单一同位素质量: 380.1075785
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1oc(CN(S(=O)(=O)C)C)cc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H24N2O6S2/c1-4-16(13-9-24(20,21)10-14(13)17)8-12-6-5-11(22-12)7-15(2)23(3,18)19/h5-6,13-14,17H,4,7-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: YVFKRAHCUMIFAE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[5-({ethyl[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]amino}methyl)furan-2-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[5-({ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}methyl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.712651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6430886
• LogD (pH = 7.4): -2.0136428
• Log P: -1.9951829
• 摩尔折射率: 89.2671 cm^3
• 极化性: 36.664066 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.62
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 6