(1S,5R)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 424947
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-19(22-13-21-14)12-24-9-15-6-7-17(11-24)25(10-15)20(26)23-16-4-3-5-18(8-16)27-2/h3-5,8,13,15,17H,6-7,9-12H2,1-2H3,(H,21,22)(H,23,26)/t15-,17+/m0/s1
• InChIKey: GNXVFFAEZWPQJP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(3-methoxyphenyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(3-methoxyphenyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.940951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96205014
• LogD (pH = 7.4): 0.7951902
• Log P: 1.2416717
• Molar Refractivity: 105.7622 cm^3
• Polarizability: 39.99711 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.24
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4