(1R,5R)-3-(pyrimidin-2-yl)-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 456395
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccsc1
• InChI: InChI=1S/C16H20N4S/c1-5-17-16(18-6-1)20-9-13-2-3-15(11-20)19(8-13)10-14-4-7-21-12-14/h1,4-7,12-13,15H,2-3,8-11H2/t13-,15-/m1/s1
• InChIKey: WUTYDEJSJLWYJG-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(pyrimidin-2-yl)-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(pyrimidin-2-yl)-6-(thiophen-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(2-pyrimidinyl)-6-(3-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11317022
• LogD (pH = 7.4): 1.6389754
• Log P: 2.758686
• Molar Refractivity: 86.6868 cm^3
• Polarizability: 32.71976 Å^3
• Polar Surface Area: 32.26 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: 2.93
• LOG S: -2.88
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3