4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 330796
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H29N3O/c1-21(2)18-9-6-17(7-10-18)20(24)23-13-16-5-8-19(14-23)22(12-16)11-15-3-4-15/h6-7,9-10,15-16,19H,3-5,8,11-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: LUUMBTOUBGMROT-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6792932
• LogD (pH = 7.4): 0.8613483
• Log P: 2.577065
• Molar Refractivity: 99.1719 cm^3
• Polarizability: 37.581844 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.69
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4