(2S,4R)-4-amino-N,N-diethyl-1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 829443
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)c1sc(cc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc(s1)C)N)CC
• InChI: InChI=1S/C14H23N3O3S2/c1-4-16(5-2)14(18)12-8-11(15)9-17(12)22(19,20)13-7-6-10(3)21-13/h6-7,11-12H,4-5,8-9,15H2,1-3H3/t11-,12+/m1/s1
• InChIKey: XZJPAFWJGRTUBW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(5-methylthiophen-2-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(5-methyl-2-thienyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.965816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1198587
• LogD (pH = 7.4): -0.89682657
• Log P: 0.8141105
• 摩尔折射率: 86.7904 cm^3
• 极化性: 34.69645 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.56
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4