1,9-dimethyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 455739
• Molecular Formular: C15H27N3O2
• Molecular Mass: 281.39378
• Monoisotopic Mass: 281.21032712
• SMILES: N1(C(=O)[C@@H]2OCCC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C15H27N3O2/c1-16-7-5-15(6-8-16)12-18(10-9-17(15)2)14(19)13-4-3-11-20-13/h13H,3-12H2,1-2H3/t13-/m1/s1
• InChIKey: QNAWCEDNHICPAI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,9-dimethyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,9-dimethyl-4-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.924095
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.1258574
• LogD (pH = 7.4): -1.9352773
• Log P: -0.34160957
• Molar Refractivity: 79.3898 cm^3
• Polarizability: 31.127426 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -2.78
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1