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

• ChemBase ID: 766221
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C(C)C)Cc1nc[nH]c1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)Cc1c[nH]cn1)CC1CCC1
• InChI: InChI=1S/C17H28N4O/c1-12(2)15-9-21(8-14-7-18-11-19-14)10-16(15)20-17(22)6-13-4-3-5-13/h7,11-13,15-16H,3-6,8-10H2,1-2H3,(H,18,19)(H,20,22)/t15-,16+/m1/s1
• InChIKey: XJXCKKXHSDTGPS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38076714
• LogD (pH = 7.4): 1.109519
• Log P: 1.4715868
• Molar Refractivity: 87.1348 cm^3
• Polarizability: 34.198215 Å^3
• Polar Surface Area: 61.02 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: 1.1
• LOG S: -2.36
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6