(2S,4R)-4-amino-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 719084
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: C(=O)([C@H]1NC[C@@H](C1)N)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H]1NC[C@@H](C1)N)Cc1cccs1
• InChI: InChI=1S/C13H21N3O2S/c1-18-5-4-16(9-11-3-2-6-19-11)13(17)12-7-10(14)8-15-12/h2-3,6,10,12,15H,4-5,7-9,14H2,1H3/t10-,12+/m1/s1
• InChIKey: AIIIUIIUGNCXDA-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(2-methoxyethyl)-N-(2-thienylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5545683
• LogD (pH = 7.4): -2.4220123
• Log P: -0.12093232
• Molar Refractivity: 75.2013 cm^3
• Polarizability: 29.795816 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -2.48
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6