(1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 836182
• Molecular Formular: C18H33N3O3
• Molecular Mass: 339.47292
• Monoisotopic Mass: 339.25219193
• SMILES: [C@@H]1([C@@H](C(=O)NCCCN2CCOCC2)CCCC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H33N3O3/c1-2-8-19-17(22)15-6-3-4-7-16(15)18(23)20-9-5-10-21-11-13-24-14-12-21/h15-16H,2-14H2,1H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: AFDRVAQAGHFVKJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-[3-(morpholin-4-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-(3-morpholin-4-ylpropyl)-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82736206
• LogD (pH = 7.4): 0.5391404
• Log P: 0.6858021
• Molar Refractivity: 94.7552 cm^3
• Polarizability: 37.071556 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.18
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8