(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 491057
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1sccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)CO)CC
• InChI: InChI=1S/C16H25N3O3S/c1-3-18(4-2)16(22)14-8-12(17-15(21)11-20)9-19(14)10-13-6-5-7-23-13/h5-7,12,14,20H,3-4,8-11H2,1-2H3,(H,17,21)/t12-,14+/m1/s1
• InChIKey: JVYLUMDXBNNIGU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(glycoloylamino)-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.560627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5063218
• LogD (pH = 7.4): -0.12764832
• Log P: 0.024305593
• 摩尔折射率: 90.0957 cm^3
• 极化性: 34.95731 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.03
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7