(2S,4S)-N-ethyl-4-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 390101
• Molecular Formular: C15H29N3O
• Molecular Mass: 267.41026
• Monoisotopic Mass: 267.23106256
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC/C(=C/C)/C)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC/C(=C/C)/C
• InChI: InChI=1S/C15H29N3O/c1-6-12(5)9-17-13-8-14(15(19)16-7-2)18(10-13)11(3)4/h6,11,13-14,17H,7-10H2,1-5H3,(H,16,19)/b12-6+/t13-,14-/m0/s1
• InChIKey: DFRUBPFBFOKGRE-DCOFTTSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-isopropyl-4-{[(2E)-2-methylbut-2-en-1-yl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-isopropyl-4-{[(2E)-2-methyl-2-buten-1-yl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.122662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0621378
• LogD (pH = 7.4): -0.6188805
• Log P: 1.372078
• Molar Refractivity: 80.8621 cm^3
• Polarizability: 31.656275 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -1.03
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4