2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-4-amine

• ChemBase ID: 442964
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)c2cc(N)ccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c21-17-8-9-22-19(10-17)20(25)24-13-16-6-7-18(14-24)23(12-16)11-15-4-2-1-3-5-15/h1-5,8-10,16,18H,6-7,11-14H2,(H2,21,22)/t16-,18-/m1/s1
• InChIKey: OZQGSISOLMWCLN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-4-amine
• IUPAC Traditional name: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-4-amine
• Synonyms: 2-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0076818
• LogD (pH = 7.4): 0.8193244
• Log P: 1.752169
• Molar Refractivity: 99.5854 cm^3
• Polarizability: 37.799263 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: 1.59
• LOG S: -3.01
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3