4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one

• ChemBase ID: 686338
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCC(=O)c1ccccc1)CC1CC1
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H30N2O/c24-21(19-5-2-1-3-6-19)7-4-12-22-13-18-10-11-20(16-22)23(15-18)14-17-8-9-17/h1-3,5-6,17-18,20H,4,7-16H2/t18-,20+/m0/s1
• InChIKey: RUKOLZHLKXAJDA-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• IUPAC Traditional name: 4-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-phenylbutan-1-one
• Synonyms: 4-[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-phenyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345318
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50126845
• LogD (pH = 7.4): 0.9518567
• Log P: 3.1458488
• Molar Refractivity: 99.1577 cm^3
• Polarizability: 38.899223 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.19
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7