N-[(3S,4R)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 597686
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C15H22N2O5S2/c1-3-4-10-7-17(8-11(10)16-24(2,19)20)15(18)14-13-12(9-23-14)21-5-6-22-13/h9-11,16H,3-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: KVHSSUSJOCCOTP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5308129
• LogD (pH = 7.4): 0.5305332
• Log P: 0.5308165
• 摩尔折射率: 89.9567 cm^3
• 极化性: 35.617214 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.57
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4