3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 493976
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(C#CCO)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O2S/c1-22(2)21-15-23(13-19-11-10-18(26-19)5-4-12-24)14-20(21)16-6-8-17(25-3)9-7-16/h6-11,20-21,24H,12-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: YOSOLZFVRVWBHB-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.503941
• LogD (pH = 7.4): 0.9725738
• Log P: 3.0887604
• Molar Refractivity: 105.2828 cm^3
• Polarizability: 41.267834 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.17
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7