2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 730755
• 分子式: C13H21N3O4S2
• 平均质量: 347.45354
• 单一同位素质量: 347.09734817
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C[C@@H]([C@H](C1)O)N(CC)C
• Canonical SMILES: CCN([C@H]1CN(C[C@@H]1O)C(=O)CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C13H21N3O4S2/c1-3-15(2)10-8-16(9-11(10)17)12(18)7-14-22(19,20)13-5-4-6-21-13/h4-6,10-11,14,17H,3,7-9H2,1-2H3/t10-,11-/m0/s1
• InChIKey: KRWFOCVRJZEDMQ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[(3S,4S)-3-[ethyl(methyl)amino]-4-hydroxypyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-(2-{(3S*,4S*)-3-[ethyl(methyl)amino]-4-hydroxy-1-pyrrolidinyl}-2-oxoethyl)-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.973686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4057322
• LogD (pH = 7.4): -1.676637
• Log P: -0.97340536
• 摩尔折射率: 83.5099 cm^3
• 极化性: 33.61466 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.45
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5