methyl (2S,4S)-4-(3-fluorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 659033
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(F)ccc2)C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O3/c1-30-23(29)21-12-18(26-22(28)15-5-4-6-17(24)11-15)14-27(21)13-16-9-10-25-20-8-3-2-7-19(16)20/h2-11,18,21H,12-14H2,1H3,(H,26,28)/t18-,21-/m0/s1
• InChIKey: BLZSFQWTBLFQOR-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3-fluorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3-fluorobenzamido)-1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(3-fluorobenzoyl)amino]-1-(4-quinolinylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1902103
• LogD (pH = 7.4): 2.8545978
• Log P: 2.875072
• Molar Refractivity: 109.9681 cm^3
• Polarizability: 43.4689 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.56
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5