(1S,6R)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 674644
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H24N4O/c1-23-17-6-2-13(3-7-17)18-14(10-19-21-18)11-22-9-8-15-4-5-16(12-22)20-15/h2-3,6-7,10,15-16,20H,4-5,8-9,11-12H2,1H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: MZPPCMGZVSZGQD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9720217
• LogD (pH = 7.4): -0.97443104
• Log P: 2.143594
• Molar Refractivity: 92.0177 cm^3
• Polarizability: 36.95578 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -2.28
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 4