N'-(3,5-dimethylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]propanediamide

• ChemBase ID: 471089
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(N[C@@H]1C[C@H]1c1ccccc1)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H22N2O2/c1-13-8-14(2)10-16(9-13)21-19(23)12-20(24)22-18-11-17(18)15-6-4-3-5-7-15/h3-10,17-18H,11-12H2,1-2H3,(H,21,23)(H,22,24)/t17-,18+/m0/s1
• InChIKey: DLCHZYJJNAMZOW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3,5-dimethylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]propanediamide
• IUPAC Traditional name: N'-(3,5-dimethylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(1R*,2S*)-2-phenylcyclopropyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.154938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5111022
• LogD (pH = 7.4): 3.5111015
• Log P: 3.5111022
• Molar Refractivity: 95.8442 cm^3
• Polarizability: 36.177517 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -4.22
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5