(1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 653323
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H18N6OS/c16-13-3-4-17-15(19-13)20-5-10-1-2-12(7-20)21(14(10)22)6-11-8-23-9-18-11/h3-4,8-10,12H,1-2,5-7H2,(H2,16,17,19)/t10-,12+/m0/s1
• InChIKey: XFUADBSUFFAKLK-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(4-aminopyrimidin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(4-amino-2-pyrimidinyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4312507
• LogD (pH = 7.4): 0.6439977
• Log P: 0.82450444
• Molar Refractivity: 88.9543 cm^3
• Polarizability: 32.737038 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.28
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3