(3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 343724
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: [C@H]1([C@H](CN(C1)Cc1sc(cc1)Cl)O)N1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C13H19ClN2O2S/c14-13-2-1-10(19-13)7-15-8-11(12(17)9-15)16-3-5-18-6-4-16/h1-2,11-12,17H,3-9H2/t11-,12-/m0/s1
• InChIKey: OJADJRYGRNNTHK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-chloro-2-thienyl)methyl]-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45592615
• LogD (pH = 7.4): 1.2280284
• Log P: 1.6556158
• Molar Refractivity: 76.2126 cm^3
• Polarizability: 30.43168 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -0.66
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3