(2S,4R)-4-cyclopentaneamido-N-ethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 523770
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2c[nH]cc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc[nH]c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-2-20-17(24)15-9-14(21-16(23)12-5-3-4-6-12)11-22(15)18(25)13-7-8-19-10-13/h7-8,10,12,14-15,19H,2-6,9,11H2,1H3,(H,20,24)(H,21,23)/t14-,15+/m1/s1
• InChIKey: AABJSLWROZFKLN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopentaneamido-N-ethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopentaneamido-N-ethyl-1-(1H-pyrrole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopentylcarbonyl)amino]-N-ethyl-1-(1H-pyrrol-3-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.5512295
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.45360127
• LogD (pH = 7.4): 0.45360154
• Log P: 0.45360157
• 摩尔折射率: 93.5474 cm^3
• 极化性: 35.817677 Å^3
• 极化表面积: 94.3 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: 3
• Log P: -1.57
• LOG S: -1.7
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5