(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 456818
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)OCCC)Cl)O)N1CCOCC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C18H27ClN2O3/c1-2-7-24-18-4-3-14(10-15(18)19)11-20-12-16(17(22)13-20)21-5-8-23-9-6-21/h3-4,10,16-17,22H,2,5-9,11-13H2,1H3/t16-,17-/m0/s1
• InChIKey: NPHLVHGMIDFWSC-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-chloro-4-propoxybenzyl)-4-morpholin-4-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -1.95
• Polar Surface Area: 45.17 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.184679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17620303
• LogD (pH = 7.4): 1.8654593
• Log P: 2.2983975
• Molar Refractivity: 95.8986 cm^3
• Polarizability: 37.900764 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6