(1S,5R)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 723449
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O3S/c1-12-17(13(2)21-20-12)27(25,26)23-10-14-3-4-16(23)11-22(9-14)18(24)15-5-7-19-8-6-15/h5-8,14,16H,3-4,9-11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: AUXJFAGVSUNUMQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.977217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.060686655
• LogD (pH = 7.4): -0.057805263
• Log P: -0.05765372
• Molar Refractivity: 102.0942 cm^3
• Polarizability: 38.984543 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.49
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 2