(1S,2R)-N1-benzyl-N1-(2-carbamoylethyl)-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 834409
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCC)CCCC1)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C21H31N3O3/c1-2-13-23-20(26)17-10-6-7-11-18(17)21(27)24(14-12-19(22)25)15-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3,(H2,22,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: BLFYCHMZMIYLOU-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-benzyl-N1-(2-carbamoylethyl)-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-benzyl-N1-(2-carbamoylethyl)-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-(3-amino-3-oxopropyl)-N-benzyl-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6819001
• LogD (pH = 7.4): 1.6819009
• Log P: 1.6819009
• Molar Refractivity: 104.9117 cm^3
• Polarizability: 40.849674 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -4.16
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 9