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

• ChemBase编号: 453363
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C1CCCC1)NC(=O)CO
• InChI: InChI=1S/C19H29N3O3S/c1-2-20-19(25)16-9-14(21-18(24)12-23)10-22(16)11-15-7-8-17(26-15)13-5-3-4-6-13/h7-8,13-14,16,23H,2-6,9-12H2,1H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: SYKSLOBJNKYBHY-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07815399
• LogD (pH = 7.4): 1.1480434
• Log P: 1.2466816
• 摩尔折射率: 101.9021 cm^3
• 极化性: 39.662582 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7