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

• ChemBase ID: 588773
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-16-21(27-17(2)23-16)22(26)25-14-19-10-11-20(25)15-24(13-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XWQHTVNTLSVOSG-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(dimethyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2,4-dimethyl-1,3-thiazol-5-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): 0.19010857
• LogD (pH = 7.4): 1.9049871
• Log P: 3.191814
• Molar Refractivity: 110.7946 cm^3
• Polarizability: 42.472218 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: 2.99
• LOG S: -4.55
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5