6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridin-2-amine

• ChemBase ID: 650221
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C(=O)c1nc(N)ccc1)C2
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1cccc(n1)N)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)6-9-10-7-18(8-11(9)10)14(19)12-4-3-5-13(15)16-12/h3-5,9-11H,6-8H2,1-2H3,(H2,15,16)/t9-,10-,11+
• InChIKey: RTODJUKFOXPBHM-RTCCRHLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 6-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]pyridin-2-amine
• Synonyms: 6-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3215597
• LogD (pH = 7.4): -2.05125
• Log P: 0.06943701
• Molar Refractivity: 75.6229 cm^3
• Polarizability: 28.213024 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.35
• LOG S: -2.11
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3