2-{3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase ID: 755593
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC2(CN(C(=O)CC2)CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)C(=O)[C@@H]2C[C@H]2c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c22-18(25)13-24-14-21(7-6-19(24)26)8-10-23(11-9-21)20(27)17-12-16(17)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H2,22,25)/t16-,17+/m0/s1
• InChIKey: RQWFIPDPESTSHL-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC Traditional name: 2-{3-oxo-9-[(1R,2R)-2-phenylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• Synonyms: 2-(3-oxo-9-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undec-2-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -2.45
• Polar Surface Area: 83.71 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.861369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17326675
• LogD (pH = 7.4): 0.17326713
• Log P: 0.17326713
• Molar Refractivity: 101.371 cm^3
• Polarizability: 39.403503 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 4