methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 610429
• 分子式: C17H21NO6S
• 平均质量: 367.41674
• 单一同位素质量: 367.1089584
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCSc1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H21NO6S/c1-22-17(21)13-8-11(19)10-18(13)16(20)4-7-25-12-2-3-14-15(9-12)24-6-5-23-14/h2-3,9,11,13,19H,4-8,10H2,1H3/t11-,13+/m1/s1
• InChIKey: CGGFGQZVNBINLR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46015656
• LogD (pH = 7.4): 0.46015656
• Log P: 0.4601566
• 摩尔折射率: 91.681 cm^3
• 极化性: 36.214294 Å^3
• 极化表面积: 85.3 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 6