2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 730259
• Molecular Formular: C20H29N3O3S
• Molecular Mass: 391.52756
• Monoisotopic Mass: 391.1929628
• SMILES: N1(C(=O)c2sc(C3N(C(=O)C(C)C)CCC3)cc2)CC(C1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CC(C1)N1CCOCC1)C(C)C
• InChI: InChI=1S/C20H29N3O3S/c1-14(2)19(24)23-7-3-4-16(23)17-5-6-18(27-17)20(25)22-12-15(13-22)21-8-10-26-11-9-21/h5-6,14-16H,3-4,7-13H2,1-2H3
• InChIKey: TZDCOXQXKRSYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(2-{5-[3-(morpholin-4-yl)azetidine-1-carbonyl]thiophen-2-yl}pyrrolidin-1-yl)propan-1-one
• Synonyms: 4-(1-{[5-(1-isobutyryl-2-pyrrolidinyl)-2-thienyl]carbonyl}-3-azetidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7946451
• LogD (pH = 7.4): 1.8811015
• Log P: 1.882323
• Molar Refractivity: 105.6251 cm^3
• Polarizability: 40.732693 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.39
• LOG S: -2.39
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4