(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 417474
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-22-24-11-19(12-25-22)23(28)27-14-16-7-8-20(27)15-26(13-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,11-12,16,20-21H,2,7-10,13-15H2,1H3/t16-,20+/m0/s1
• InChIKey: VRZZDNNGUOKMIU-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(2-ethylpyrimidin-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.31532782
• LogD (pH = 7.4): 1.347531
• Log P: 2.9402273
• Molar Refractivity: 111.0643 cm^3
• Polarizability: 42.175613 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.84
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3