(2S,4S)-4-cyclopentaneamido-N-ethyl-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 506277
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(s1)C)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H27N3O3S/c1-3-20-18(24)15-10-14(21-17(23)13-6-4-5-7-13)11-22(15)19(25)16-9-8-12(2)26-16/h8-9,13-15H,3-7,10-11H2,1-2H3,(H,20,24)(H,21,23)/t14-,15-/m0/s1
• InChIKey: SRXYVEDOWVDVHH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-cyclopentaneamido-N-ethyl-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-[(5-methyl-2-thienyl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.9716625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9324594
• LogD (pH = 7.4): 1.9324596
• Log P: 1.9324596
• 摩尔折射率: 100.7348 cm^3
• 极化性: 38.55104 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5