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

• ChemBase ID: 494665
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)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)c1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O3/c1-23(2)16-7-4-15(19(23)10-16)12-26-13-18(11-20(26)22(28)29-3)25-21(27)14-5-8-17(24)9-6-14/h4-6,8-9,16,18-20H,7,10-13H2,1-3H3,(H,25,27)/t16-,18+,19-,20-/m0/s1
• InChIKey: SVKGEEPFERDNSW-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-(4-fluorobenzamido)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-(4-fluorobenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-fluorobenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1027446
• LogD (pH = 7.4): 2.9931157
• Log P: 3.0324116
• Molar Refractivity: 109.6699 cm^3
• Polarizability: 42.16169 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -5.07
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5