(1S,5R)-6-(2-methyl-1,3-thiazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 343970
• Molecular Formular: C21H27N3OS
• Molecular Mass: 369.52358
• Monoisotopic Mass: 369.1874835
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-16-22-20(15-26-16)21(25)24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15,18-19H,5,8-14H2,1H3/t18-,19+/m0/s1
• InChIKey: MYEICXWASSRMGU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18010718
• LogD (pH = 7.4): 1.8269732
• Log P: 3.3138547
• Molar Refractivity: 106.047 cm^3
• Polarizability: 40.710247 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.05
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5