(1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 318287
• Molecular Formular: C16H25ClN4S
• Molecular Mass: 340.9145
• Monoisotopic Mass: 340.1488455
• SMILES: n1c(sc(c1Cl)CN1[C@@H]2CN(CC[C@H]1CC2)C)N1CCCC1
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C16H25ClN4S/c1-19-9-6-12-4-5-13(10-19)21(12)11-14-15(17)18-16(22-14)20-7-2-3-8-20/h12-13H,2-11H2,1H3/t12-,13+/m1/s1
• InChIKey: FCFLBWCTCHGHCF-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6761911
• LogD (pH = 7.4): 1.0465859
• Log P: 3.160599
• Molar Refractivity: 94.6991 cm^3
• Polarizability: 36.00224 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -1.71
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3