1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 773683
• Molecular Formular: C24H36N2O2S
• Molecular Mass: 416.61984
• Monoisotopic Mass: 416.2497494
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C24H36N2O2S/c1-3-10-24(11-4-2)12-7-13-26(24)18-21-8-5-6-9-23(21)28-20-22(27)19-25-14-16-29-17-15-25/h3-6,8-9,22,27H,1-2,7,10-20H2
• InChIKey: DEHBWJJECYFUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-(2-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-{2-[(2,2-diallyl-1-pyrrolidinyl)methyl]phenoxy}-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8041954
• LogD (pH = 7.4): 0.8576565
• Log P: 3.935595
• Molar Refractivity: 125.3418 cm^3
• Polarizability: 48.970055 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -2.67
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 11