benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate

• ChemBase编号: 5017
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: NCCCCNNC(=O)[C@H]1N(CCC1)C(=O)OCc1ccccc1
• Canonical SMILES: NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
• InChIKey: MOCIXHUQBOUBAK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate
• 别名: 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

登记号

• PubChem SID: 99443837; 160968449
• PubChem CID: 444238

理论计算性质

JChem

• Acid pKa: 12.402356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2868233
• LogD (pH = 7.4): -1.8460048
• Log P: 0.7571615
• 摩尔折射率: 101.96 cm^3
• 极化性: 35.924976 Å^3
• 极化表面积: 96.69 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: 0.08
• LOG S: -2.85
• 溶解度: 4.70e-01 g/l

详细说明

DrugBank - DB07366

Drug information: experimental