(1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 730533
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H21N3O2/c1-12-21-9-14(19(22-12)13-5-3-2-4-6-13)20(24)23-10-15-16(11-23)18-8-7-17(15)25-18/h2-6,9,15-18H,7-8,10-11H2,1H3/t15-,16+,17+,18-
• InChIKey: AMMPGGSHFSEWHA-FZDBZEDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(2-methyl-4-phenylpyrimidine-5-carbonyl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(2-methyl-4-phenyl-5-pyrimidinyl)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): 1.8496213
• LogD (pH = 7.4): 1.8497809
• Log P: 1.849783
• Molar Refractivity: 94.498 cm^3
• Polarizability: 37.33057 Å^3
• Polar Surface Area: 55.32 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: 0.26
• LOG S: -3.18
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2