(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 734424
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: C12C(C(=O)N3Cc4c(n[nH]c4)CC3)[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)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C23H24N4O4/c1-30-16-4-2-3-14(9-16)11-27-13-23-7-5-18(31-23)19(20(23)22(27)29)21(28)26-8-6-17-15(12-26)10-24-25-17/h2-5,7,9-10,18-20H,6,8,11-13H2,1H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: BBBLVARIVVOJBQ-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(3-methoxyphenyl)methyl]-6-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-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-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-2-(3-methoxybenzyl)-7-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46105507
• LogD (pH = 7.4): 0.46110848
• Log P: 0.4611094
• Molar Refractivity: 113.6747 cm^3
• Polarizability: 43.174 Å^3
• Polar Surface Area: 87.76 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: 1.57
• LOG S: -3.43
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4