1-cyclohexyl-3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 472392
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-15-18(11-21(28)24-10-9-17(26)14-24)22-19(12-23(2,3)13-20(22)27)25(15)16-7-5-4-6-8-16/h16-17,26H,4-14H2,1-3H3/t17-/m1/s1
• InChIKey: PUCAUWLOXBJIIH-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 1-cyclohexyl-3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-5,7-dihydroindol-4-one
• Synonyms: 1-cyclohexyl-3-{2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl}-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4709342
• LogD (pH = 7.4): 2.4709342
• Log P: 2.4709342
• Molar Refractivity: 110.9834 cm^3
• Polarizability: 42.5627 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.79
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 3