5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 772759
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: N1(C(=O)c2cc(=O)[nH][nH]2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H22N4O4/c25-17-8-14(21-22-17)20(26)24-9-13(12-1-2-15-16(7-12)28-10-27-15)19-18(24)11-3-5-23(19)6-4-11/h1-2,7-8,11,13,18-19H,3-6,9-10H2,(H2,21,22,25)/t13-,18+,19+/m0/s1
• InChIKey: UGGPLJKHZSEMOH-MJXNMMHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyrazol-3-one
• Synonyms: 5-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9364557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.684824
• LogD (pH = 7.4): -1.4514275
• Log P: -1.6112946
• Molar Refractivity: 111.3777 cm^3
• Polarizability: 38.70973 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.93
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 2