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

• ChemBase ID: 480372
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCC1
• InChI: InChI=1S/C26H36N2O2/c1-26(2)21-8-5-20(24(26)17-21)18-27-15-11-23(12-16-27)30-22-9-6-19(7-10-22)25(29)28-13-3-4-14-28/h5-7,9-10,21,23-24H,3-4,8,11-18H2,1-2H3/t21-,24-/m0/s1
• InChIKey: VQJQQBYFZLLTPE-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3901422
• LogD (pH = 7.4): 1.9885279
• Log P: 3.585638
• Molar Refractivity: 122.6208 cm^3
• Polarizability: 47.20356 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.68
• LOG S: -4.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5