2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 361467
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: C(=O)(CC1N(Cc2sc(cc2)C2CCCC2)CCOC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H30N2O2S/c23-20(21-9-3-4-10-21)13-17-15-24-12-11-22(17)14-18-7-8-19(25-18)16-5-1-2-6-16/h7-8,16-17H,1-6,9-15H2
• InChIKey: JHMDWMGDBHFNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[(5-cyclopentylthiophen-2-yl)methyl]morpholin-3-yl}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 4-[(5-cyclopentyl-2-thienyl)methyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -4.41
• Polar Surface Area: 32.78 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5422562
• LogD (pH = 7.4): 3.0249395
• Log P: 3.2328537
• Molar Refractivity: 101.6276 cm^3
• Polarizability: 39.606266 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5