1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 332228
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)C(n2c(ncc2)C(C)C)C)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H25N3O2/c1-10(2)16-18-6-7-20(16)11(3)17(21)19-8-12-13(9-19)15-5-4-14(12)22-15/h6-7,10-15H,4-5,8-9H2,1-3H3/t11?,12-,13+,14+,15-
• InChIKey: BTCIHRNJDAHHLR-KUDKMIPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21404393
• LogD (pH = 7.4): 1.03212
• Log P: 1.1647303
• Molar Refractivity: 83.261 cm^3
• Polarizability: 32.57071 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -2.0
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3