1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase ID: 400887
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O/c1-22(2)19-8-5-16(6-9-19)11-21(25)24-14-18-7-10-20(15-24)23(13-18)12-17-3-4-17/h5-6,8-9,17-18,20H,3-4,7,10-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: IGQFYQZCQWJSQB-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(dimethylamino)phenyl]ethanone
• Synonyms: (4-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8526634
• LogD (pH = 7.4): 0.66278106
• Log P: 2.5572305
• Molar Refractivity: 103.2233 cm^3
• Polarizability: 39.645893 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -4.37
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5