2-(morpholin-4-yl)-1-[(3S,4R)-3-(propan-2-yl)-4-[(1,3-thiazol-2-yl)amino]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 359945
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: N1(C(=O)CN2CCOCC2)C[C@@H]([C@@H](Nc2nccs2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1Nc1nccs1)C(=O)CN1CCOCC1)C
• InChI: InChI=1S/C16H26N4O2S/c1-12(2)13-9-20(10-14(13)18-16-17-3-8-23-16)15(21)11-19-4-6-22-7-5-19/h3,8,12-14H,4-7,9-11H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: VONGGQYJOULIFG-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-1-[(3S,4R)-3-(propan-2-yl)-4-[(1,3-thiazol-2-yl)amino]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-isopropyl-4-(1,3-thiazol-2-ylamino)pyrrolidin-1-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: N-[(3R*,4S*)-4-isopropyl-1-(4-morpholinylacetyl)-3-pyrrolidinyl]-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6878605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4912368
• LogD (pH = 7.4): 0.85944295
• Log P: 0.8667168
• Molar Refractivity: 91.8599 cm^3
• Polarizability: 35.182484 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -2.94
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5