4-(1H-imidazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase ID: 741579
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C23H30N4O/c1-17-4-6-18(7-5-17)20-15-27(21(28)3-2-11-25-14-10-24-16-25)22-19-8-12-26(13-9-19)23(20)22/h4-7,10,14,16,19-20,22-23H,2-3,8-9,11-13,15H2,1H3/t20-,22-,23-/m1/s1
• InChIKey: PICCDUJGFQMYFU-YMPZKCBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• Synonyms: (2R*,3S*,6R*)-5-[4-(1H-imidazol-1-yl)butanoyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2177056
• LogD (pH = 7.4): 1.0011975
• Log P: 2.1729183
• Molar Refractivity: 111.1536 cm^3
• Polarizability: 42.992035 Å^3
• Polar Surface Area: 41.37 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: 2.8
• LOG S: -4.35
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5