(3S,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 719387
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H25N3O3/c1-3-6-11-9-20(10-13(11)17(22)23)16(21)15-12-7-4-5-8-14(12)19(2)18-15/h11,13H,3-10H2,1-2H3,(H,22,23)/t11-,13-/m1/s1
• InChIKey: KNSXWUBXASRKTE-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.147974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9717053
• LogD (pH = 7.4): -0.7283878
• Log P: 2.3398561
• Molar Refractivity: 98.2754 cm^3
• Polarizability: 32.788086 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.4
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4