methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 584721
• Molecular Formular: C29H33FN2O3
• Molecular Mass: 476.5823232
• Monoisotopic Mass: 476.24752115
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C29H33FN2O3/c1-19(2)21-9-7-20(8-10-21)17-32-18-26(16-27(32)29(34)35-3)31-28(33)24-6-4-5-23(15-24)22-11-13-25(30)14-12-22/h4-7,11-15,21,26-27H,1,8-10,16-18H2,2-3H3,(H,31,33)/t21-,26-,27+/m1/s1
• InChIKey: VSOHGBXHAMSZMW-ZFWHIUCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(4-fluorophenyl)benzamido]-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.40622
• LogD (pH = 7.4): 5.076866
• Log P: 5.097788
• Molar Refractivity: 136.5641 cm^3
• Polarizability: 53.572113 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.63
• LOG S: -7.45
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7