(1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 530870
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C18H27N3OS/c1-3-10-20-11-14-8-9-15(20)13-21(12-14)18(22)19-16-6-4-5-7-17(16)23-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: XLBCCKLBSCQTIT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N-[2-(methylthio)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.033946607
• LogD (pH = 7.4): 1.6132326
• Log P: 3.249516
• Molar Refractivity: 99.2941 cm^3
• Polarizability: 37.875904 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.13
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4