(1R,5S,6S)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 704518
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)Cc1cn(nc1)C)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cnn(c1)C)N(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C22H25N5O/c1-25(12-17-6-3-5-16-7-4-8-23-21(16)17)22(28)20-18-13-27(14-19(18)20)11-15-9-24-26(2)10-15/h3-10,18-20H,11-14H2,1-2H3/t18-,19+,20+
• InChIKey: DLSQRGYGTJRQED-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-methyl-3-[(1-methylpyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-8-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3170224
• LogD (pH = 7.4): 0.47370955
• Log P: 1.315233
• Molar Refractivity: 119.9745 cm^3
• Polarizability: 42.96396 Å^3
• Polar Surface Area: 54.26 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: 0.16
• LOG S: -3.38
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5