N-[(4-phenyloxan-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

• ChemBase ID: 521599
• Molecular Formular: C22H34N2O
• Molecular Mass: 342.51816
• Monoisotopic Mass: 342.26711372
• SMILES: C1(CNC2CCC3(CC2)CCNCC3)(c2ccccc2)CCOCC1
• Canonical SMILES: N1CCC2(CC1)CCC(CC2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H34N2O/c1-2-4-19(5-3-1)22(12-16-25-17-13-22)18-24-20-6-8-21(9-7-20)10-14-23-15-11-21/h1-5,20,23-24H,6-18H2
• InChIKey: KCPCJMKZTPAVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4802308
• LogD (pH = 7.4): -2.7039318
• Log P: 2.9871056
• Molar Refractivity: 103.7481 cm^3
• Polarizability: 41.309795 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.43
• LOG S: -3.62
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 4