N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide

• ChemBase ID: 336339
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O3/c25-21-4-2-1-3-19(21)22(28)26-15-18-7-8-24(30-18)9-11-27(12-10-24)23(29)20-14-16-5-6-17(20)13-16/h1-6,16-18,20H,7-15H2,(H,26,28)/t16-,17+,18?,20+/m1/s1
• InChIKey: UMZVDMHATMLSKQ-DESAJYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• IUPAC Traditional name: N-({8-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• Synonyms: N-({8-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2036443
• LogD (pH = 7.4): 2.203646
• Log P: 2.2036464
• Molar Refractivity: 113.1289 cm^3
• Polarizability: 42.898636 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -6.34
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4