(3S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 321582
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: [C@H]1([C@H](CN(C1)C/C(=C/c1ccccc1)/Cl)O)N1CCOCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H23ClN2O2/c18-15(10-14-4-2-1-3-5-14)11-19-12-16(17(21)13-19)20-6-8-22-9-7-20/h1-5,10,16-17,21H,6-9,11-13H2/b15-10-/t16-,17-/m0/s1
• InChIKey: QYXPDLSISYZBCI-GNBKXHOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19400018
• LogD (pH = 7.4): 1.6362641
• Log P: 1.8193727
• Molar Refractivity: 90.3928 cm^3
• Polarizability: 35.149612 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -0.95
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4