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

• ChemBase ID: 445830
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCc2sccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C17H23N3O3S/c18-6-8-20-10-17-5-3-12(23-17)13(14(17)16(20)22)15(21)19-7-4-11-2-1-9-24-11/h1-2,9,12-14H,3-8,10,18H2,(H,19,21)/t12-,13-,14+,17-/m0/s1
• InChIKey: ZMMSUYHAZYSHJC-ZJOBFFGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1888545
• LogD (pH = 7.4): -1.9891462
• Log P: -0.24859892
• Molar Refractivity: 90.1795 cm^3
• Polarizability: 35.427647 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6