1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase ID: 535028
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: c1(C(=O)N2CCCC2)oc2c(c1)cc(C1(CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCC1
• InChI: InChI=1S/C28H36N2O3/c1-27(2)21-6-5-19(23(27)17-21)18-29-13-9-28(32,10-14-29)22-7-8-24-20(15-22)16-25(33-24)26(31)30-11-3-4-12-30/h5,7-8,15-16,21,23,32H,3-4,6,9-14,17-18H2,1-2H3/t21-,23-/m0/s1
• InChIKey: UOZJHTZHGASRMG-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC Traditional name: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• Synonyms: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(1-pyrrolidinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2247649
• LogD (pH = 7.4): 1.3661214
• Log P: 2.9788527
• Molar Refractivity: 131.5817 cm^3
• Polarizability: 51.529648 Å^3
• Polar Surface Area: 56.92 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: 3.99
• LOG S: -6.31
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4