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

• ChemBase ID: 378984
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: N1(C(=O)NCc2sccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCc1cccs1
• InChI: InChI=1S/C19H24N4OS/c24-19(21-10-18-5-3-9-25-18)23-12-15-6-7-17(14-23)22(11-15)13-16-4-1-2-8-20-16/h1-5,8-9,15,17H,6-7,10-14H2,(H,21,24)/t15-,17-/m1/s1
• InChIKey: PHQJBDMOTAYIIF-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33150846
• LogD (pH = 7.4): 1.7688617
• Log P: 1.9500271
• Molar Refractivity: 99.1402 cm^3
• Polarizability: 38.501816 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -1.88
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4