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

• ChemBase ID: 819987
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c(c(F)ccc2)F)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O3/c19-11-3-1-2-10(15(11)20)8-22-16(24)13-12-4-5-18(26-12)9-23(7-6-21)17(25)14(13)18/h1-3,12-14H,4-9,21H2,(H,22,24)/t12-,13-,14+,18-/m0/s1
• InChIKey: KTQWZYVSIFBISU-FLTUCWPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1049929
• LogD (pH = 7.4): -1.9052839
• Log P: -0.16473763
• Molar Refractivity: 88.857 cm^3
• Polarizability: 34.359753 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: 0.24
• LOG S: -3.38
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5