N,N-diethyl-2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoacetamide

• ChemBase ID: 666441
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C22H31N3O3/c1-4-23(5-2)21(26)22(27)25-14-18(15-6-8-17(28-3)9-7-15)20-19(25)16-10-12-24(20)13-11-16/h6-9,16,18-20H,4-5,10-14H2,1-3H3/t18-,19+,20+/m0/s1
• InChIKey: QVINSLVZVUGESN-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoacetamide
• IUPAC Traditional name: N,N-diethyl-2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoacetamide
• Synonyms: N,N-diethyl-2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7460574
• LogD (pH = 7.4): 0.9796604
• Log P: 1.5099905
• Molar Refractivity: 108.6785 cm^3
• Polarizability: 42.2274 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.62
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5