(1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 675601
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)CC1CCOC(C1)(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H30N4O2/c1-13-7-22-15(8-21-13)9-23-19(25)18-16-11-24(12-17(16)18)10-14-4-5-26-20(2,3)6-14/h7-8,14,16-18H,4-6,9-12H2,1-3H3,(H,23,25)/t14?,16-,17+,18+
• InChIKey: HGTHOUHJXHWWRY-ZNTGEFMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-3-[(2,2-dimethyloxan-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-3-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7890058
• LogD (pH = 7.4): -2.9463658
• Log P: -0.32199517
• Molar Refractivity: 99.7465 cm^3
• Polarizability: 39.16697 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5