2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 651939
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-22-18(25)5-4-17(21-22)19(26)24-12-15-2-3-16(24)13-23(11-15)10-14-6-8-20-9-7-14/h4-9,15-16H,2-3,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: VENQXMWQTWBDKH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-6-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridazin-3-one
• Synonyms: 2-methyl-6-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.130899
• LogD (pH = 7.4): -0.35619888
• Log P: 0.45078853
• Molar Refractivity: 99.0718 cm^3
• Polarizability: 37.46314 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.15
• LOG S: -0.81
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3