(1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 536935
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H25N3O3/c24-19(13-3-7-21-8-4-13)22-9-5-14(6-10-22)20(25)23-11-15-16(12-23)18-2-1-17(15)26-18/h3-4,7-8,14-18H,1-2,5-6,9-12H2/t15-,16+,17+,18-
• InChIKey: OFVHIHQISGLYAK-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-isonicotinoyl-4-piperidinyl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20325266
• LogD (pH = 7.4): -0.20041582
• Log P: -0.2003795
• Molar Refractivity: 96.2857 cm^3
• Polarizability: 37.061146 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.88
• LOG S: -2.35
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2