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

• ChemBase ID: 356119
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: N1(C(=O)NCc2sccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)NCc1cccs1
• InChI: InChI=1S/C17H21N5OS/c23-17(20-9-15-3-1-8-24-15)22-11-13-4-5-14(22)12-21(10-13)16-18-6-2-7-19-16/h1-3,6-8,13-14H,4-5,9-12H2,(H,20,23)/t13-,14+/m0/s1
• InChIKey: RLBAABFTEUSGGL-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0059962
• LogD (pH = 7.4): 2.0081232
• Log P: 2.0081503
• Molar Refractivity: 94.3155 cm^3
• Polarizability: 35.414356 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.73
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3