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

• ChemBase ID: 858722
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C22H26N4O2/c1-28-16-6-4-14(5-7-16)18-13-26(22-17(21(23)27)3-2-10-24-22)19-15-8-11-25(12-9-15)20(18)19/h2-7,10,15,18-20H,8-9,11-13H2,1H3,(H2,23,27)/t18-,19+,20+/m0/s1
• InChIKey: PRSCADMVVOZFLK-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-3-carboxamide
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9115375
• LogD (pH = 7.4): 0.81758213
• Log P: 2.0880222
• Molar Refractivity: 109.2331 cm^3
• Polarizability: 41.350143 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.85
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 4