(2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 789975
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C/C(=C\CC(C)C)/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C/C(=C\CC(C)C)/c1ccccc1)N
• InChI: InChI=1S/C19H29N3O/c1-14(2)9-10-16(15-7-5-4-6-8-15)12-22-13-17(20)11-18(22)19(23)21-3/h4-8,10,14,17-18H,9,11-13,20H2,1-3H3,(H,21,23)/b16-10+/t17-,18+/m1/s1
• InChIKey: HDEDBZUUJWEJRT-NCNAPHLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-methyl-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.043928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8495078
• LogD (pH = 7.4): 0.31644693
• Log P: 2.2580004
• Molar Refractivity: 96.0171 cm^3
• Polarizability: 37.661137 Å^3
• Polar Surface Area: 58.36 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: 3.17
• LOG S: -4.21
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6