N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 431201
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1ccc(n2nnnc2)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C18H22N6O2/c1-12(25)23-9-16(14-4-5-14)17(10-23)20-18(26)8-13-2-6-15(7-3-13)24-11-19-21-22-24/h2-3,6-7,11,14,16-17H,4-5,8-10H2,1H3,(H,20,26)/t16-,17+/m1/s1
• InChIKey: VOVHKLUXLHNRBB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.204288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.00607789
• LogD (pH = 7.4): 0.006078031
• Log P: 0.006078039
• Molar Refractivity: 97.6401 cm^3
• Polarizability: 36.895855 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.99
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5