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

• ChemBase ID: 502944
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C19H29N3OS/c1-3-17-18(24-13(2)20-17)19(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-4-6-14/h14-16H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LULKKJJHCMQCFC-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38124135
• LogD (pH = 7.4): 1.3173038
• Log P: 2.659793
• Molar Refractivity: 97.9959 cm^3
• Polarizability: 37.75734 Å^3
• Polar Surface Area: 36.44 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: 2.48
• LOG S: -3.85
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4