(1R,5S,6S,7S)-3-(2-aminoethyl)-6-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

• ChemBase ID: 447576
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: c1([C@@H]2[C@H]3[C@@]4(O[C@H]2CC4)CN(C3=O)CCN)n(ncn1)c1cc(Cl)ccc1
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)c1ncnn1c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c19-11-2-1-3-12(8-11)24-16(21-10-22-24)14-13-4-5-18(26-13)9-23(7-6-20)17(25)15(14)18/h1-3,8,10,13-15H,4-7,9,20H2/t13-,14-,15+,18-/m0/s1
• InChIKey: AKCKTCGZRYIZRB-AFIMGQEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S,7S)-3-(2-aminoethyl)-6-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• IUPAC Traditional name: (1R,5S,6S,7S)-3-(2-aminoethyl)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decan-4-one
• Synonyms: (1R*,5S*,6S*,7S*)-3-(2-aminoethyl)-6-[1-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2086327
• LogD (pH = 7.4): -1.008896
• Log P: 0.7316517
• Molar Refractivity: 97.2883 cm^3
• Polarizability: 38.07781 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.34
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 4