(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide

• ChemBase编号: 3417
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C(=O)(N1CCOCC1)N[C@@H](CC(C)C)C(=O)N[C@@H](COCc1ccccc1)C#N
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C#N)COCc1ccccc1)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
• InChIKey: LXEDKIMJQBOMSU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide
• IUPAC传统名: (2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-(morpholine-4-carbonylamino)pentanamide
• 别名: Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide

登记号

• PubChem SID: 46508762; 160966856
• PubChem CID: 5287799

理论计算性质

JChem

• Acid pKa: 8.197107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2308991
• LogD (pH = 7.4): 1.1752131
• Log P: 1.2316711
• 摩尔折射率: 108.3435 cm^3
• 极化性: 42.036682 Å^3
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.1
• LOG S: -3.5
• 溶解度: 1.26e-01 g/l

详细说明

DrugBank - DB03767

Drug information: experimental