(2S,4S)-4-amino-N-ethyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 357146
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)NCc1ccccc1C)N
• InChI: InChI=1S/C17H26N4O2/c1-3-19-17(23)15-8-14(18)10-21(15)11-16(22)20-9-13-7-5-4-6-12(13)2/h4-7,14-15H,3,8-11,18H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: YENWPYMZEZYODL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.198172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9969678
• LogD (pH = 7.4): -1.7216707
• Log P: -0.062520206
• 摩尔折射率: 90.2592 cm^3
• 极化性: 35.246742 Å^3
• 极化表面积: 87.46 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: 0.51
• LOG S: -1.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6