3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 576805
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H29FN4O/c1-15-16(2)24-25-21(15)9-10-22(28)27-13-18-5-8-20(27)14-26(12-18)11-17-3-6-19(23)7-4-17/h3-4,6-7,18,20H,5,8-14H2,1-2H3,(H,24,25)/t18-,20+/m0/s1
• InChIKey: FUIUGFFIASFTSK-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37616497
• LogD (pH = 7.4): 2.1435056
• Log P: 2.8714356
• Molar Refractivity: 109.7372 cm^3
• Polarizability: 41.444103 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.74
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5