5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 782650
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O2/c26-21-8-6-18(11-23-21)22(27)25-13-15-5-7-19(25)14-24(12-15)20-9-16-3-1-2-4-17(16)10-20/h1-4,6,8,11,15,19-20H,5,7,9-10,12-14H2,(H,23,26)/t15-,19+/m0/s1
• InChIKey: SYWSGMFVSWZAQE-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7171652
• LogD (pH = 7.4): -0.3171073
• Log P: 1.4488732
• Molar Refractivity: 105.879 cm^3
• Polarizability: 40.182148 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -3.12
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2