(2R,3S,6R)-3-(4-methylphenyl)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 734286
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)c2cc(n[nH]2)C(C)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H30N4O/c1-14(2)19-12-20(25-24-19)23(28)27-13-18(16-6-4-15(3)5-7-16)22-21(27)17-8-10-26(22)11-9-17/h4-7,12,14,17-18,21-22H,8-11,13H2,1-3H3,(H,24,25)/t18-,21-,22-/m1/s1
• InChIKey: HQUDRNGLPRLJNS-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-methylphenyl)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.730594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6573259
• LogD (pH = 7.4): 2.4293044
• Log P: 3.178415
• Molar Refractivity: 112.3771 cm^3
• Polarizability: 42.693127 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.23
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3