N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase ID: 371914
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCOC)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H26N4O2/c1-11(2)13-8-19(7-12-6-16-10-17-12)9-14(13)18-15(20)4-5-21-3/h6,10-11,13-14H,4-5,7-9H2,1-3H3,(H,16,17)(H,18,20)/t13-,14+/m1/s1
• InChIKey: YIHWFHHFHXCOCI-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-isopropylpyrrolidin-3-yl]-3-methoxypropanamide
• Synonyms: N-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-isopropyl-3-pyrrolidinyl]-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7308419
• LogD (pH = 7.4): -0.24055609
• Log P: 0.12151162
• Molar Refractivity: 81.7123 cm^3
• Polarizability: 31.945515 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.35
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7