1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase ID: 765914
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C[C@@H]1[C@@H]3[C@H]1CNC3)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C[C@@H]1[C@@H]3[C@H]1CNC3)nc[nH]2
• InChI: InChI=1S/C19H29N5O2/c1-26-11-17(25)24-5-2-16-18(22-12-21-16)19(24)3-6-23(7-4-19)10-15-13-8-20-9-14(13)15/h12-15,20H,2-11H2,1H3,(H,21,22)/t13-,14+,15+
• InChIKey: XCDYRSSFSSXFHW-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• Synonyms: 1'-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.376654
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -8.366908
• LogD (pH = 7.4): -6.5345826
• Log P: -1.8007394
• Molar Refractivity: 99.4597 cm^3
• Polarizability: 38.654137 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.48
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4