(1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 604287
• Molecular Formular: C18H21ClFN3S
• Molecular Mass: 365.8958432
• Monoisotopic Mass: 365.11287459
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H21ClFN3S/c19-17-4-2-13(5-18(17)20)7-23-8-14-1-3-16(23)10-22(6-14)9-15-11-24-12-21-15/h2,4-5,11-12,14,16H,1,3,6-10H2/t14-,16+/m0/s1
• InChIKey: DRJOSBTXLQVVGD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(4-chloro-3-fluorophenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-chloro-3-fluorobenzyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.952823
• LogD (pH = 7.4): 2.8753245
• Log P: 3.5433328
• Molar Refractivity: 96.7922 cm^3
• Polarizability: 37.43051 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.04
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4