(1R,2R,6S,7S)-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 604990
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)n1cccn1
• InChI: InChI=1S/C20H25N3O/c1-24-17-5-6-20(23-8-2-7-21-23)16(10-17)11-22-12-18-14-3-4-15(9-14)19(18)13-22/h2,5-8,10,14-15,18-19H,3-4,9,11-13H2,1H3/t14-,15+,18-,19+
• InChIKey: DZSPVBGGRYXECL-FDCRZUCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37520897
• LogD (pH = 7.4): 0.64758945
• Log P: 3.069688
• Molar Refractivity: 96.0036 cm^3
• Polarizability: 37.691532 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -3.45
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4