(1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 613693
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1oc(c2[nH]ncc2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(o1)c1ccn[nH]1)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-7-14(28-23-12)8-24(2)20(26)19-15-10-25(11-16(15)19)9-13-3-4-18(27-13)17-5-6-21-22-17/h3-7,15-16,19H,8-11H2,1-2H3,(H,21,22)/t15-,16+,19+
• InChIKey: PDTRQVABSFVFTC-MNZLEMJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-3-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9431937
• LogD (pH = 7.4): -1.2085855
• Log P: -0.16708109
• Molar Refractivity: 104.0303 cm^3
• Polarizability: 40.151814 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.27
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6