4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 782757
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-24-22-12-19(8-9-25-22)23(28)27-14-16-6-7-20(27)15-26(13-16)21-10-17-4-2-3-5-18(17)11-21/h2-5,8-9,12,16,20-21H,6-7,10-11,13-15H2,1H3,(H,24,25)/t16-,20+/m0/s1
• InChIKey: QSZIAQBJGMRMLQ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58823407
• LogD (pH = 7.4): 1.0919644
• Log P: 2.6507971
• Molar Refractivity: 113.4991 cm^3
• Polarizability: 42.44026 Å^3
• Polar Surface Area: 48.47 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: 2.85
• LOG S: -4.38
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3