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

• ChemBase ID: 5017
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate
• Synonyms: 2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2868233
• LogD (pH = 7.4): -1.8460048
• Log P: 0.7571615
• Molar Refractivity: 101.96 cm^3
• Polarizability: 35.924976 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -2.85
• Solubility (Water): 4.70e-01 g/l

DETAILS

DrugBank - DB07366

Drug information: experimental