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

• ChemBase ID: 517210
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccccc2)N2CCC3CC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-15(2)19-13-20(25(3)24-19)23(28)27-14-18(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,15,17-18,21-22H,9-12,14H2,1-3H3/t18-,21-,22-/m1/s1
• InChIKey: AFHDSXNHHKRGPZ-STZQEDGTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30382454
• LogD (pH = 7.4): 2.077974
• Log P: 2.9309702
• Molar Refractivity: 122.5519 cm^3
• Polarizability: 42.689713 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.71
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3