N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 364805
• Molecular Formular: C27H36N2O3S
• Molecular Mass: 468.65134
• Monoisotopic Mass: 468.24466402
• SMILES: N1C(Cc2sccc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N2O3S/c1-25(2)20-26(15-17-32-25,21-7-4-3-5-8-21)14-16-28-23(30)10-12-27(13-11-24(31)29-27)19-22-9-6-18-33-22/h3-9,18H,10-17,19-20H2,1-2H3,(H,28,30)(H,29,31)
• InChIKey: XZGNPAATMFHAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6697373
• LogD (pH = 7.4): 3.6697373
• Log P: 3.6697373
• Molar Refractivity: 132.0421 cm^3
• Polarizability: 51.529697 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.43
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9