N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 329475
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H21N5O2/c1-12-3-5-14(6-4-12)16-10-25(11-19(16)21-13(2)26)20(27)15-7-8-17-18(9-15)23-24-22-17/h3-9,16,19H,10-11H2,1-2H3,(H,21,26)(H,22,23,24)/t16-,19+/m0/s1
• InChIKey: IWQBKLCBIJXPPB-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6950547
• LogD (pH = 7.4): 1.6345043
• Log P: 1.6958882
• Molar Refractivity: 102.4427 cm^3
• Polarizability: 39.489277 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.17
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3