(1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 848021
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(sc3)CC)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C18H24N2O2S/c1-2-16-7-14(11-23-16)17(21)19-9-13-5-6-15(10-19)20(18(13)22)8-12-3-4-12/h7,11-13,15H,2-6,8-10H2,1H3/t13-,15+/m0/s1
• InChIKey: XTTRIWCZADECFL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-(5-ethylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-ethyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.680356
• LogD (pH = 7.4): 2.6803567
• Log P: 2.6803567
• Molar Refractivity: 91.1026 cm^3
• Polarizability: 34.731983 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.16
• LOG S: -3.47
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4