2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase ID: 397830
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(=O)C(C)(C)C)C(c2sc(C(=O)N3CCOCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C18H26N2O3S/c1-18(2,3)17(22)20-8-4-5-13(20)14-6-7-15(24-14)16(21)19-9-11-23-12-10-19/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: ANXXTKUNPBWQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC Traditional name: 2,2-dimethyl-1-{2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• Synonyms: 4-({5-[1-(2,2-dimethylpropanoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.53145
• LogD (pH = 7.4): 2.5314507
• Log P: 2.5314507
• Molar Refractivity: 94.4058 cm^3
• Polarizability: 36.253597 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -2.29
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3