N-(3-hydroxyadamantan-1-yl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase ID: 678256
• Molecular Formular: C22H30N2O3S
• Molecular Mass: 402.5502
• Monoisotopic Mass: 402.19771383
• SMILES: C12(CC3(CC(C1)CC(C2)C3)O)NC(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: O=C(NC12CC3CC(C1)CC(C2)(C3)O)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H30N2O3S/c25-18-3-5-20(23-18,13-17-2-1-7-28-17)6-4-19(26)24-21-9-15-8-16(10-21)12-22(27,11-15)14-21/h1-2,7,15-16,27H,3-6,8-14H2,(H,23,25)(H,24,26)
• InChIKey: OFZYSVCYWJSLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyadamantan-1-yl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(3-hydroxyadamantan-1-yl)-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• Synonyms: N-(3-hydroxy-1-adamantyl)-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4537373
• LogD (pH = 7.4): 1.453738
• Log P: 1.4537381
• Molar Refractivity: 107.6988 cm^3
• Polarizability: 42.278202 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.74
• LOG S: -3.42
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6