2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxamide

• ChemBase ID: 677673
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1(c2c(C(=O)N)cccn2)[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)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H26N4O/c1-14-4-6-15(7-5-14)18-13-26(22-17(21(23)27)3-2-10-24-22)19-16-8-11-25(12-9-16)20(18)19/h2-7,10,16,18-20H,8-9,11-13H2,1H3,(H2,23,27)/t18-,19-,20-/m1/s1
• InChIKey: BDKNYQLNWHMXKR-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• Synonyms: 2-[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.355723
• LogD (pH = 7.4): 1.3192263
• Log P: 2.7591147
• Molar Refractivity: 107.8111 cm^3
• Polarizability: 40.598045 Å^3
• Polar Surface Area: 62.46 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: 2.77
• LOG S: -4.21
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3