N-[3-(propan-2-yl)adamantan-1-yl]thian-4-amine

• ChemBase ID: 567945
• Molecular Formular: C18H31NS
• Molecular Mass: 293.51044
• Monoisotopic Mass: 293.217721
• SMILES: C12(CC3(NC4CCSCC4)CC(C2)CC(C1)C3)C(C)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)NC1CCSCC1)C
• InChI: InChI=1S/C18H31NS/c1-13(2)17-8-14-7-15(9-17)11-18(10-14,12-17)19-16-3-5-20-6-4-16/h13-16,19H,3-12H2,1-2H3
• InChIKey: RJHOKHFFLQUOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yl)adamantan-1-yl]thian-4-amine
• IUPAC Traditional name: N-(3-isopropyladamantan-1-yl)thian-4-amine
• Synonyms: (3-isopropyl-1-adamantyl)tetrahydro-2H-thiopyran-4-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.54263407
• LogD (pH = 7.4): 0.66654843
• Log P: 3.782823
• Molar Refractivity: 88.388 cm^3
• Polarizability: 35.58516 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.27
• LOG S: -3.98
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3