(1R,2R,6S,7S)-4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 702408
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C24H27NO3/c1-27-18-7-4-5-16(13-18)9-10-17-6-2-3-8-19(17)24(26)25-14-20-21(15-25)23-12-11-22(20)28-23/h2-8,13,20-23H,9-12,14-15H2,1H3/t20-,21+,22+,23-
• InChIKey: WIJANYFOLLTVFU-ZCQNZVIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.682464
• LogD (pH = 7.4): 3.6824641
• Log P: 3.6824641
• Molar Refractivity: 109.2465 cm^3
• Polarizability: 42.038475 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.32
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5