3-[(2R,3R,6R)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 654540
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2cc(O)ccc2)N2CCC3CC2)c(nn(c1C)C)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28N4O2/c1-13-19(14(2)24(3)23-13)22(28)26-12-18(16-5-4-6-17(27)11-16)21-20(26)15-7-9-25(21)10-8-15/h4-6,11,15,18,20-21,27H,7-10,12H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: ZGAWVRUHDZFEAY-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-(trimethylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6631766
• LogD (pH = 7.4): 1.0749316
• Log P: 1.5016384
• Molar Refractivity: 120.6036 cm^3
• Polarizability: 41.374348 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.69
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2