2-(adamantan-1-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

• ChemBase ID: 670739
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: C12(SCC(=O)NCC3CN(CC3)C)CC3CC(C2)CC(C1)C3
• Canonical SMILES: CN1CCC(C1)CNC(=O)CSC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H30N2OS/c1-20-3-2-13(11-20)10-19-17(21)12-22-18-7-14-4-15(8-18)6-16(5-14)9-18/h13-16H,2-12H2,1H3,(H,19,21)
• InChIKey: GDEYKLHSAPXJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(adamantan-1-ylsulfanyl)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
• Synonyms: 2-(1-adamantylthio)-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.926617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5555993
• LogD (pH = 7.4): 0.0118962815
• Log P: 1.6714299
• Molar Refractivity: 93.1765 cm^3
• Polarizability: 36.76829 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.04
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5