(1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 526847
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(C(=O)C2Cc3c(OC2)c(OC)ccc3)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H25NO3/c1-23-18-4-2-3-14-8-15(11-24-19(14)18)20(22)21-9-16-12-5-6-13(7-12)17(16)10-21/h2-4,12-13,15-17H,5-11H2,1H3/t12-,13+,15?,16-,17+
• InChIKey: SXQBNSKBYMVTDO-OJJHUHMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.38832
• LogD (pH = 7.4): 2.3883202
• Log P: 2.3883202
• Molar Refractivity: 91.1745 cm^3
• Polarizability: 35.756607 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -4.47
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2