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

• ChemBase ID: 361276
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2ccc(Cl)cc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c19-12-3-1-11(2-4-12)9-21-16(23)14-13-5-6-18(25-13)10-22(8-7-20)17(24)15(14)18/h1-4,13-15H,5-10,20H2,(H,21,23)/t13-,14-,15+,18-/m0/s1
• InChIKey: CNFNHNCQOOMBKM-AFIMGQEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-chlorophenyl)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-[(4-chlorophenyl)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-(4-chlorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7863522
• LogD (pH = 7.4): -1.5866439
• Log P: 0.15390319
• Molar Refractivity: 93.229 cm^3
• Polarizability: 36.788193 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: 0.82
• LOG S: -2.55
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5