N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine

• ChemBase ID: 612378
• Molecular Formular: C18H30N2OS
• Molecular Mass: 322.5086
• Monoisotopic Mass: 322.20788459
• SMILES: c1(cc(sc1)CN(C1CC(OCC1)(C)C)C)CN1CCCC1
• Canonical SMILES: CN(C1CCOC(C1)(C)C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H30N2OS/c1-18(2)11-16(6-9-21-18)19(3)13-17-10-15(14-22-17)12-20-7-4-5-8-20/h10,14,16H,4-9,11-13H2,1-3H3
• InChIKey: QEJALCPRPWVVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N,2,2-trimethyl-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}oxan-4-amine
• Synonyms: (2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5275104
• LogD (pH = 7.4): -0.50600356
• Log P: 2.833056
• Molar Refractivity: 95.1068 cm^3
• Polarizability: 37.044678 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -2.95
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5