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

• ChemBase ID: 850567
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: N1(c2c(C(=O)N)cccn2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: NC(=O)c1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O3/c23-21(27)15-2-1-7-24-22(15)26-11-16(14-3-4-17-18(10-14)29-12-28-17)20-19(26)13-5-8-25(20)9-6-13/h1-4,7,10,13,16,19-20H,5-6,8-9,11-12H2,(H2,23,27)/t16-,19+,20+/m0/s1
• InChIKey: VTWLQRCCOKSHJV-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735481
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8729243
• LogD (pH = 7.4): 0.90815145
• Log P: 1.8689269
• Molar Refractivity: 108.5368 cm^3
• Polarizability: 41.311634 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.91
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 3