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

• ChemBase编号: 4535
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: [C@@H]1(CC[C@@H](CN)N1C(=O)[C@H](C1CCCC1)N)C#CC
• Canonical SMILES: CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C1CCCC1)N)CN
• InChI: InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
• InChIKey: RIKCMKYTGBHVSX-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethan-1-one
• IUPAC传统名: (2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-(prop-1-yn-1-yl)pyrrolidin-1-yl]-2-cyclopentylethanone
• 别名: (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

登记号

• PubChem SID: 160967967; 99443351
• PubChem CID: 11840904

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.48648
• LogD (pH = 7.4): -1.7097006
• Log P: 1.1674658
• 摩尔折射率: 76.4205 cm^3
• 极化性: 30.06329 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.05
• LOG S: -3.14
• 溶解度: 1.93e-01 g/l

详细说明

DrugBank - DB06880

Drug information: experimental