(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase ID: 843681
• Molecular Formular: C16H20ClN3O3S
• Molecular Mass: 369.8663
• Monoisotopic Mass: 369.0913902
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2sc(cc2)Cl)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C16H20ClN3O3S/c17-11-2-1-9(24-11)7-19-14(21)12-10-3-4-16(23-10)8-20(6-5-18)15(22)13(12)16/h1-2,10,12-13H,3-8,18H2,(H,19,21)/t10-,12-,13+,16-/m0/s1
• InChIKey: XAIUTPXILXGDLR-VFFTVRQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• Synonyms: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-[(5-chloro-2-thienyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.707475
• LogD (pH = 7.4): -1.5077664
• Log P: 0.23278053
• Molar Refractivity: 89.2788 cm^3
• Polarizability: 35.579403 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.37
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5