(1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 335217
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n[nH]cc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C22H24N4O4/c1-25(12-15-7-10-23-24-15)20(28)18-17-6-9-22(30-17)13-26(21(29)19(18)22)16-4-2-14(3-5-16)8-11-27/h2-7,9-10,17-19,27H,8,11-13H2,1H3,(H,23,24)/t17-,18?,19?,22-/m0/s1
• InChIKey: CQEPWQRAXIDQIR-HXTDOEILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-4-oxo-N-(1H-pyrazol-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-[4-(2-hydroxyethyl)phenyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08527905
• LogD (pH = 7.4): 0.08533576
• Log P: 0.08533741
• Molar Refractivity: 110.6934 cm^3
• Polarizability: 41.919678 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -2.28
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 6