(1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 823461
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3sccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCCc1cccs1
• InChI: InChI=1S/C19H26N2O2S/c22-18(5-1-3-17-4-2-10-24-17)20-12-15-8-9-16(13-20)21(19(15)23)11-14-6-7-14/h2,4,10,14-16H,1,3,5-9,11-13H2/t15-,16+/m0/s1
• InChIKey: PDWJGGUEHVUMLK-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(2-thienyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5916686
• LogD (pH = 7.4): 2.5916693
• Log P: 2.5916693
• Molar Refractivity: 94.7138 cm^3
• Polarizability: 36.84692 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -3.98
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6