(1R,5S,8S)-N,N-dimethyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 624457
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1cnc(nc1)C(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C17H28N4/c1-12(2)17-18-7-13(8-19-17)9-21-10-14-5-6-15(11-21)16(14)20(3)4/h7-8,12,14-16H,5-6,9-11H2,1-4H3/t14-,15+,16+
• InChIKey: YUIVLWJFDBPXDW-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N,N-dimethyl-3-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8S)-3-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-3-[(2-isopropylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.3437135
• LogD (pH = 7.4): -0.78695464
• Log P: 2.1991093
• Molar Refractivity: 87.5725 cm^3
• Polarizability: 34.00633 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.25
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4