({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine

• ChemBase ID: 549324
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)c2ccc(CN(C)C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O/c1-22(2)11-16-5-8-19(9-6-16)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: XOKPJEXNTSGBCD-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine
• IUPAC Traditional name: ({4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)dimethylamine
• Synonyms: (4-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7760444
• LogD (pH = 7.4): -0.48171747
• Log P: 2.410418
• Molar Refractivity: 103.286 cm^3
• Polarizability: 39.814995 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: 3
• H Donor: 0
• Log P: 1.8
• LOG S: -3.23
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5