dimethyl({[(1R,5S,6S)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine

• ChemBase ID: 349702
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1oc(cc1)Cn1nccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C17H22N4O2/c1-19(2)9-13-14-10-20(11-15(13)14)17(22)16-5-4-12(23-16)8-21-7-3-6-18-21/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+
• InChIKey: NKSYKKIMVIFTKW-QKDCVEJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(1R,5S,6S)-3-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[(1R,5S,6S)-3-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-{(1R*,5S*,6r)-3-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-azabicyclo[3.1.0]hex-6-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.1219409
• LogD (pH = 7.4): -1.8523691
• Log P: 0.2683085
• Molar Refractivity: 98.9223 cm^3
• Polarizability: 33.01664 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.13
• LOG S: -2.69
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5