2-hydroxy-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 325349
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C18H24N2O3/c1-23-14-4-2-3-13(9-14)15-10-20(16(22)11-21)17-12-5-7-19(8-6-12)18(15)17/h2-4,9,12,15,17-18,21H,5-8,10-11H2,1H3/t15-,17-,18-/m1/s1
• InChIKey: IQSIWRWZTDNLGE-KBAYOESNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-[(2R*,3S*,6R*)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.630971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0386157
• LogD (pH = 7.4): -0.28092274
• Log P: 0.37912288
• Molar Refractivity: 87.473 cm^3
• Polarizability: 34.273327 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.68
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3