4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 696333
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N5O2/c1-13-18(14(2)27-23-13)12-24-9-15-4-5-17(11-24)25(10-15)20(26)16-6-7-22-19(8-16)21-3/h6-8,15,17H,4-5,9-12H2,1-3H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: WFJPAWKIPVPXKC-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 4-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3088453
• LogD (pH = 7.4): 0.46721098
• Log P: 0.9579572
• Molar Refractivity: 106.9475 cm^3
• Polarizability: 39.162846 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -2.61
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4