(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 532893
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)C)NC(=O)CO
• InChI: InChI=1S/C15H23N3O3S/c1-3-16-15(21)13-6-11(17-14(20)9-19)7-18(13)8-12-5-4-10(2)22-12/h4-5,11,13,19H,3,6-9H2,1-2H3,(H,16,21)(H,17,20)/t11-,13-/m0/s1
• InChIKey: LUOZZQAUGBXNDD-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(glycoloylamino)-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.55844
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3841755
• LogD (pH = 7.4): -0.0456221
• Log P: 0.089682385
• 摩尔折射率: 85.5067 cm^3
• 极化性: 33.048023 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.61
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6