(1R,7S)-6-(2-phenylpyrrolidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 786281
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: C12C(C(=O)N3C(c4ccccc4)CCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N1CCCC1c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c29-23(28-13-5-9-19(28)18-7-2-1-3-8-18)21-20-10-11-25(31-20)16-27(24(30)22(21)25)15-17-6-4-12-26-14-17/h1-4,6-8,10-12,14,19-22H,5,9,13,15-16H2/t19?,20-,21?,22?,25-/m0/s1
• InChIKey: REHVRXLSGXYQAP-CNQYGJMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-6-(2-phenylpyrrolidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-6-(2-phenylpyrrolidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-7-[(2-phenylpyrrolidin-1-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340464
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4205043
• LogD (pH = 7.4): 1.4917673
• Log P: 1.4927769
• Molar Refractivity: 115.8466 cm^3
• Polarizability: 44.754707 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -1.66
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4