1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 655056
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCn1nccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCn1cccn1
• InChI: InChI=1S/C22H26N4O3/c27-20(6-11-25-8-1-7-23-25)26-13-17(16-2-3-18-19(12-16)29-14-28-18)22-21(26)15-4-9-24(22)10-5-15/h1-3,7-8,12,15,17,21-22H,4-6,9-11,13-14H2/t17-,21+,22+/m0/s1
• InChIKey: FOQUDMDVBIQOJA-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[3-(1H-pyrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0579224
• LogD (pH = 7.4): 0.6929782
• Log P: 1.3167233
• Molar Refractivity: 118.1762 cm^3
• Polarizability: 41.85277 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -4.1
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4