(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 624742
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: C12C(C(=O)N3CCC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C22H25N3O5/c1-29-15-4-2-3-14(11-15)12-25-13-22-7-5-16(30-22)18(19(22)21(25)28)20(27)24-9-6-17(26)23-8-10-24/h2-5,7,11,16,18-19H,6,8-10,12-13H2,1H3,(H,23,26)/t16-,18?,19?,22-/m0/s1
• InChIKey: BCEHKIXLAXVDLS-PJJFEIACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(3-methoxybenzyl)-7-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6770552
• LogD (pH = 7.4): -0.6770551
• Log P: -0.67705506
• Molar Refractivity: 108.1768 cm^3
• Polarizability: 41.69227 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.17
• LOG S: -2.2
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4