(2S,4R)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 717552
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: N1(C(=O)C(=O)NC2CCCC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C(=O)NC1CCCC1)N
• InChI: InChI=1S/C14H24N4O3/c1-2-16-12(19)11-7-9(15)8-18(11)14(21)13(20)17-10-5-3-4-6-10/h9-11H,2-8,15H2,1H3,(H,16,19)(H,17,20)/t9-,11+/m1/s1
• InChIKey: PPBGTAWUBWBLLL-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(cyclopentylcarbamoyl)carbonyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(cyclopentylamino)(oxo)acetyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.023708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.100309
• LogD (pH = 7.4): -2.6930718
• Log P: -1.2372077
• 摩尔折射率: 77.0001 cm^3
• 极化性: 30.27078 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.72
• LOG S: -1.2
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4