3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase ID: 818864
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c1(NC(=O)CCN[C@H]2[C@H]3C[C@@H](C2)CC3)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCN[C@@H]1C[C@@H]2C[C@H]1CC2)OC
• InChI: InChI=1S/C18H26N2O3/c1-22-14-5-6-17(23-2)16(11-14)20-18(21)7-8-19-15-10-12-3-4-13(15)9-12/h5-6,11-13,15,19H,3-4,7-10H2,1-2H3,(H,20,21)/t12-,13+,15+/m0/s1
• InChIKey: DFHHIDSUSXNZTJ-GZBFAFLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-N-(2,5-dimethoxyphenyl)propanamide
• Synonyms: 3-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-N-(2,5-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0402547
• LogD (pH = 7.4): -0.42429152
• Log P: 2.1840448
• Molar Refractivity: 90.3123 cm^3
• Polarizability: 35.045494 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.4
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 7