(1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 337637
• Molecular Formular: C22H29N3OS
• Molecular Mass: 383.55016
• Monoisotopic Mass: 383.20313356
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)CCCC)Cc1ncccc1
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H29N3OS/c1-2-3-7-20-10-11-21(27-20)16-24-13-17-8-9-19(15-24)25(22(17)26)14-18-6-4-5-12-23-18/h4-6,10-12,17,19H,2-3,7-9,13-16H2,1H3/t17-,19+/m0/s1
• InChIKey: SJYFQMRPKHFSPQ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(5-butylthiophen-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-butyl-2-thienyl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.573578
• LogD (pH = 7.4): 3.356233
• Log P: 4.1530333
• Molar Refractivity: 109.7511 cm^3
• Polarizability: 42.80669 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -3.69
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7