(2S,4S)-4-[2-(carbamoylamino)acetamido]-N-ethyl-1-[(2-fluoro-4-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 744023
• 分子式: C18H26FN5O3
• 平均质量: 379.4291432
• 单一同位素质量: 379.20196794
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N)Cc1c(cc(cc1)C)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1F)C)NC(=O)CNC(=O)N
• InChI: InChI=1S/C18H26FN5O3/c1-3-21-17(26)15-7-13(23-16(25)8-22-18(20)27)10-24(15)9-12-5-4-11(2)6-14(12)19/h4-6,13,15H,3,7-10H2,1-2H3,(H,21,26)(H,23,25)(H3,20,22,27)/t13-,15-/m0/s1
• InChIKey: VCEDRDBWPSJSEP-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10093
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1088129
• LogD (pH = 7.4): -0.4544373
• Log P: -0.4345172
• 摩尔折射率: 98.5961 cm^3
• 极化性: 37.660015 Å^3
• 极化表面积: 116.56 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: 4
• Log P: -0.93
• LOG S: -2.48
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7