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

• ChemBase ID: 316052
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCCc2c(F)cccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c21-14-6-2-1-4-13(14)5-3-10-23-18(25)16-15-7-8-20(27-15)12-24(11-9-22)19(26)17(16)20/h1-2,4,6,15-17H,3,5,7-12,22H2,(H,23,25)/t15-,16-,17+,20-/m0/s1
• InChIKey: ABSRONYSKLJIFX-LJCCNALRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5144653
• LogD (pH = 7.4): -1.314757
• Log P: 0.4257903
• Molar Refractivity: 97.9966 cm^3
• Polarizability: 38.266575 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.88
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7