(1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 582985
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H31N3O/c1-20-13-16-3-2-15(12-17(20)22)21(16)14-4-6-18(7-5-14)8-10-19-11-9-18/h14-16,19H,2-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OGEABCSBWPIZCB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-{3-azaspiro[5.5]undecan-9-yl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(3-azaspiro[5.5]undec-9-yl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.5725293
• LogD (pH = 7.4): -4.556289
• Log P: 1.1457742
• Molar Refractivity: 88.5682 cm^3
• Polarizability: 35.229362 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.9
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1