N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 495791
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: [C@@H]1(NC2CCC3(CC2)CCNCC3)[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H30N2O2/c1-2-20-15-12-19-11-14(15)18-13-3-5-16(6-4-13)7-9-17-10-8-16/h13-15,17-18H,2-12H2,1H3/t14-,15-/m0/s1
• InChIKey: FPBGPFPCXAZUTQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.134136
• LogD (pH = 7.4): -3.5387347
• Log P: 1.2643802
• Molar Refractivity: 80.1685 cm^3
• Polarizability: 32.44896 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -1.28
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 4