(1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 709062
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: N1(C(=O)NCc2cc(F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H25FN4O/c22-19-5-1-3-16(9-19)11-24-21(27)26-14-18-6-7-20(26)15-25(13-18)12-17-4-2-8-23-10-17/h1-5,8-10,18,20H,6-7,11-15H2,(H,24,27)/t18-,20+/m0/s1
• InChIKey: YAFGCEULLVGOQD-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-[(3-fluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(3-fluorobenzyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26243755
• LogD (pH = 7.4): 1.4860079
• Log P: 2.0983758
• Molar Refractivity: 102.9889 cm^3
• Polarizability: 39.501377 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -2.29
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4