(2S,4S)-4-amino-1-[(4Z)-hept-4-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 792597
• Molecular Formular: C15H29N3O
• Molecular Mass: 267.41026
• Monoisotopic Mass: 267.23106256
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)CCC/C=C\CC
• Canonical SMILES: CC/C=C\CCCN1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H29N3O/c1-4-5-6-7-8-9-18-11-13(16)10-14(18)15(19)17-12(2)3/h5-6,12-14H,4,7-11,16H2,1-3H3,(H,17,19)/b6-5-/t13-,14-/m0/s1
• InChIKey: HUYITDYXVGLURW-LAWSMPECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[(4Z)-hept-4-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[(4Z)-hept-4-en-1-yl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(4Z)-hept-4-en-1-yl]-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.824558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1870618
• LogD (pH = 7.4): -0.47880778
• Log P: 1.5171269
• Molar Refractivity: 81.0139 cm^3
• Polarizability: 31.656275 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.19
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7