(1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase ID: 789347
• Molecular Formular: C17H28N4S
• Molecular Mass: 320.49602
• Monoisotopic Mass: 320.20346792
• SMILES: c1(ncc(s1)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)N1CCCC1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C17H28N4S/c1-19(2)16-13-5-6-14(16)11-20(10-13)12-15-9-18-17(22-15)21-7-3-4-8-21/h9,13-14,16H,3-8,10-12H2,1-2H3/t13-,14+,16+
• InChIKey: YZNCXOSMCISOMW-FOLVSLTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC Traditional name: (1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• Synonyms: (8-syn)-N,N-dimethyl-3-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4140656
• LogD (pH = 7.4): -0.6003596
• Log P: 2.4256935
• Molar Refractivity: 93.5178 cm^3
• Polarizability: 35.880302 Å^3
• Polar Surface Area: 22.61 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: 1.03
• LOG S: -1.41
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 4