3-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-6-yl]-N-methylformamido}propanamide

• ChemBase ID: 710152
• Molecular Formular: C21H25N3O5
• Molecular Mass: 399.4403
• Monoisotopic Mass: 399.17942092
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCC(=O)N)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCC(=O)N)C
• InChI: InChI=1S/C21H25N3O5/c1-23(9-7-16(22)25)19(26)17-15-6-8-21(29-15)12-24(20(27)18(17)21)11-13-4-3-5-14(10-13)28-2/h3-6,8,10,15,17-18H,7,9,11-12H2,1-2H3,(H2,22,25)/t15-,17?,18?,21-/m0/s1
• InChIKey: YZOVDXGNJYZRRN-NSUOALMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-6-yl]-N-methylformamido}propanamide
• IUPAC Traditional name: 3-{1-[(1R,7S)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-6-yl]-N-methylformamido}propanamide
• Synonyms: (1R*,7S*)-N-(3-amino-3-oxopropyl)-3-(3-methoxybenzyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.775745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72920626
• LogD (pH = 7.4): -0.7292062
• Log P: -0.7292062
• Molar Refractivity: 105.2491 cm^3
• Polarizability: 40.5762 Å^3
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -1.81
• Polar Surface Area: 102.17 Å^2
• Rotatable Bonds: 7