(1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 747734
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(CCCc1ccccc1)C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C21H30N2O2/c1-3-15-22-20(24)18-13-7-8-14-19(18)21(25)23(2)16-9-12-17-10-5-4-6-11-17/h3-6,10-11,18-19H,1,7-9,12-16H2,2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: FNSVAUAIQWUZQL-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-methyl-N1-(3-phenylpropyl)-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-allyl-N-methyl-N-(3-phenylpropyl)cyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.761657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.358996
• LogD (pH = 7.4): 3.3589969
• Log P: 3.3589969
• Molar Refractivity: 101.5516 cm^3
• Polarizability: 39.40266 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -4.78
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8