(3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 729146
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: [C@H]1([C@H](CN(C1)C/C=C/c1c(OC)cccc1)O)N1CCOCC1
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-22-18-7-3-2-5-15(18)6-4-8-19-13-16(17(21)14-19)20-9-11-23-12-10-20/h2-7,16-17,21H,8-14H2,1H3/b6-4+/t16-,17-/m0/s1
• InChIKey: AKUISWSSVXNJIU-XQTSXYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.1398 cm^3
• Polarizability: 35.842907 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.184716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0130379
• LogD (pH = 7.4): 0.7526962
• Log P: 1.4249382

供应商提供(Chembridge)

• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.55
• LOG S: -0.86