methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(phenylcarbamoyl)amino]pyrrolidine-2-carboxylate

• ChemBase ID: 643813
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Nc1ccccc1)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CC1=CC[C@H]2C[C@@H]1C2(C)C)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-23(2)16-10-9-15(19(23)11-16)13-26-14-18(12-20(26)21(27)29-3)25-22(28)24-17-7-5-4-6-8-17/h4-9,16,18-20H,10-14H2,1-3H3,(H2,24,25,28)/t16-,18+,19-,20-/m0/s1
• InChIKey: NLTDGLAPTNUNDG-RNQOJCNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(phenylcarbamoyl)amino]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(phenylcarbamoyl)amino]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(anilinocarbonyl)amino]-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9190739
• LogD (pH = 7.4): 2.8936803
• Log P: 2.9432342
• Molar Refractivity: 113.9148 cm^3
• Polarizability: 43.83136 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.57
• LOG S: -5.05
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5