N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 347324
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1(c(ncc1)C)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cn1ccnc1C)\C
• InChI: InChI=1S/C18H28N4O/c1-4-13(2)9-21-10-16(15-5-6-15)17(11-21)20-18(23)12-22-8-7-19-14(22)3/h4,7-8,15-17H,5-6,9-12H2,1-3H3,(H,20,23)/b13-4+/t16-,17+/m1/s1
• InChIKey: OPOCUPMBITVPTP-ZPIZQRTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(2-methylimidazol-1-yl)acetamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-(2-methyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9363673
• LogD (pH = 7.4): -0.48599365
• Log P: 1.1715113
• Molar Refractivity: 92.6214 cm^3
• Polarizability: 35.722527 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6