(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one

• ChemBase编号: 5007
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: [C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#C
• Canonical SMILES: NC[C@@H]1CC[C@@H](N1C(=O)[C@H](C1CCCC1)N)C#C
• InChI: InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
• InChIKey: XYVMJMYCUZCIPB-AVGNSLFASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone
• 别名: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

登记号

• PubChem SID: 160968439; 99443827
• PubChem CID: 11840917

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.3229103
• LogD (pH = 7.4): -2.5461307
• Log P: 0.3310357
• 摩尔折射率: 70.9197 cm^3
• 极化性: 28.220959 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -3.18
• 溶解度: 1.66e-01 g/l

详细说明

DrugBank - DB07356

Drug information: experimental