(1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 555648
• Molecular Formular: C17H31NO3
• Molecular Mass: 297.43294
• Monoisotopic Mass: 297.23039386
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C)(C)C
• InChI: InChI=1S/C17H31NO3/c1-14(2,11-21-6)10-18-13(20)17-8-7-16(5,12(19)9-17)15(17,3)4/h12,19H,7-11H2,1-6H3,(H,18,20)/t12-,16+,17-/m0/s1
• InChIKey: ZAXPJBZGBDHTDP-VUCTXSBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: (1R,3S,4S)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: (1R*,3S*,4S*)-3-hydroxy-N-(3-methoxy-2,2-dimethylpropyl)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.635785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.882576
• LogD (pH = 7.4): 1.8825902
• Log P: 1.8825904
• Molar Refractivity: 82.8937 cm^3
• Polarizability: 33.105682 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.78
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5