1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 500062
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C23H30N4O2/c1-16-24-10-14-25(16)13-9-21(28)27-15-20(17-3-5-19(29-2)6-4-17)23-22(27)18-7-11-26(23)12-8-18/h3-6,10,14,18,20,22-23H,7-9,11-13,15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: HRARUNNIQDROHU-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3837345
• LogD (pH = 7.4): 0.15735741
• Log P: 1.3362293
• Molar Refractivity: 112.2613 cm^3
• Polarizability: 43.663307 Å^3
• Polar Surface Area: 50.6 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: 2.12
• LOG S: -3.89
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5