2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 567307
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-11-8-19(10-16(11,22)12-6-7-12)15(21)9-20-17-13-4-2-3-5-14(13)18-20/h2-5,11-12,22H,6-10H2,1H3/t11-,16+/m1/s1
• InChIKey: DEIFPOMGFJNWKI-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• Synonyms: (3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.046745
• LogD (pH = 7.4): 1.0467453
• Log P: 1.0467454
• Molar Refractivity: 92.4033 cm^3
• Polarizability: 32.55108 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -2.89
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3