1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 629882
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)CCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H36N2O2/c1-25(2)20-7-6-19(23(25)16-20)13-15-27-21(8-11-24(27)28)12-14-26-17-18-4-9-22(29-3)10-5-18/h4-6,9-10,20-21,23,26H,7-8,11-17H2,1-3H3/t20-,21?,23-/m0/s1
• InChIKey: ZRFJHOZQBLEODJ-PDATXNNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-{2-[(4-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10891345
• LogD (pH = 7.4): 1.1311649
• Log P: 3.2943206
• Molar Refractivity: 118.4811 cm^3
• Polarizability: 46.312847 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.74
• LOG S: -3.56
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8