(2R,3R,6R)-3-(4-methylphenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 657995
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: N1(C(=O)c2n[nH]c3c2CCCC3)[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)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C24H30N4O/c1-15-6-8-16(9-7-15)19-14-28(22-17-10-12-27(13-11-17)23(19)22)24(29)21-18-4-2-3-5-20(18)25-26-21/h6-9,17,19,22-23H,2-5,10-14H2,1H3,(H,25,26)/t19-,22+,23+/m0/s1
• InChIKey: KXHFANHLEWHFHN-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methylphenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methylphenyl)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0347348
• LogD (pH = 7.4): 2.8081706
• Log P: 3.6280203
• Molar Refractivity: 115.8484 cm^3
• Polarizability: 43.731026 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.62
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2