N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase ID: 862398
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: c12c(n(c(c1CC(=O)N[C@@H]1CC[C@H](CC1)O)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H34N2O3/c1-5-10-24-14(2)17(21-18(24)12-22(3,4)13-19(21)26)11-20(27)23-15-6-8-16(25)9-7-15/h15-16,25H,5-13H2,1-4H3,(H,23,27)/t15-,16-
• InChIKey: ICCDUSGQMZQWIM-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[(1r,4r)-4-hydroxycyclohexyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.48177
• LogD (pH = 7.4): 2.48177
• Log P: 2.48177
• Molar Refractivity: 108.1699 cm^3
• Polarizability: 41.44887 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -5.35
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3