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

• ChemBase ID: 758431
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCSc2ccccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCSc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c20-8-10-22-12-19-7-6-14(25-19)15(16(19)18(22)24)17(23)21-9-11-26-13-4-2-1-3-5-13/h1-5,14-16H,6-12,20H2,(H,21,23)/t14-,15-,16+,19-/m0/s1
• InChIKey: SQAHXXBYLHLEPX-GGXPGOJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9446175
• LogD (pH = 7.4): -1.7449094
• Log P: -0.004362027
• Molar Refractivity: 100.8627 cm^3
• Polarizability: 39.77689 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: 0.92
• LOG S: -2.72
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7