(3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 841025
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C12(C(=O)N3C[C@H](CC3)O)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C17H27NO2/c1-15-5-12-6-16(2,9-15)11-17(7-12,10-15)14(20)18-4-3-13(19)8-18/h12-13,19H,3-11H2,1-2H3/t12?,13-,15?,16?,17?/m0/s1
• InChIKey: HIYUWYMBXXQDDM-CZQMONRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-ol
• Synonyms: (3S)-1-[(3,5-dimethyl-1-adamantyl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8783011
• LogD (pH = 7.4): 1.8783789
• Log P: 1.87838
• Molar Refractivity: 77.813 cm^3
• Polarizability: 30.953043 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.24
• LOG S: -3.13
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1