N,N-dimethyl-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine

• ChemBase ID: 430472
• Molecular Formular: C20H32N4
• Molecular Mass: 328.49488
• Monoisotopic Mass: 328.26269704
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnc(N(C)C)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C20H32N4/c1-16(2)9-10-24-14-18-5-7-19(24)15-23(13-18)12-17-6-8-20(21-11-17)22(3)4/h6,8-9,11,18-19H,5,7,10,12-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: MPIXKCWJQCEIOT-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine
• Synonyms: N,N-dimethyl-5-{[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31018418
• LogD (pH = 7.4): 1.9683958
• Log P: 3.1779234
• Molar Refractivity: 104.1756 cm^3
• Polarizability: 39.578873 Å^3
• Polar Surface Area: 22.61 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: 3.11
• LOG S: -3.24
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 5