2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole

• ChemBase ID: 850972
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C20H21N5O2/c1-13-23-17-6-4-15(9-18(17)27-13)19(26)25-11-14-3-5-16(25)12-24(10-14)20-21-7-2-8-22-20/h2,4,6-9,14,16H,3,5,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: RLRDSGRNLUPDRA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzoxazole
• Synonyms: 2-methyl-6-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.802364
• LogD (pH = 7.4): 1.8044969
• Log P: 1.8045242
• Molar Refractivity: 101.0159 cm^3
• Polarizability: 38.804005 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.11
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2