(1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 539244
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nc(sc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(n1)CC
• InChI: InChI=1S/C21H29N3OS/c1-3-21-22-18(15-26-21)13-24-12-17-4-7-19(24)14-23(11-17)10-16-5-8-20(25-2)9-6-16/h5-6,8-9,15,17,19H,3-4,7,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: XBBZWRUIBGLXLL-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5665126
• LogD (pH = 7.4): 2.539538
• Log P: 3.4625154
• Molar Refractivity: 107.3018 cm^3
• Polarizability: 41.980373 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.38
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6