2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 491456
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H30N2O2/c1-13(2)16-9-6-7-14(3)19(16)21-18(23)12-20-11-15-8-4-5-10-17(15)22/h6-7,9,13,15,17,20,22H,4-5,8,10-12H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: JPWZARVVCMOTTO-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-(2-isopropyl-6-methylphenyl)acetamide
• Synonyms: 2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-N-(2-isopropyl-6-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46044862
• LogD (pH = 7.4): 2.141539
• Log P: 3.2469587
• Molar Refractivity: 95.603 cm^3
• Polarizability: 36.73032 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6