(1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 848366
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(c2sccc2)nc1)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C21H26N4OS/c26-21-17-6-7-18(25(21)12-15-3-1-4-15)14-24(13-17)11-16-9-22-20(23-10-16)19-5-2-8-27-19/h2,5,8-10,15,17-18H,1,3-4,6-7,11-14H2/t17-,18+/m0/s1
• InChIKey: MZEHTEIBUAUGHL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(2-thienyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99653155
• LogD (pH = 7.4): 2.6026087
• Log P: 2.9137592
• Molar Refractivity: 117.6537 cm^3
• Polarizability: 41.971596 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.33
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5