9-(2-methyloxolane-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 420930
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(OCCC1)C)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C22H31N3O3/c1-21(8-4-16-28-21)20(27)24-14-10-22(11-15-24)9-6-19(26)25(17-22)13-7-18-5-2-3-12-23-18/h2-3,5,12H,4,6-11,13-17H2,1H3
• InChIKey: CBIRCCVHOIFRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methyloxolane-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-methyloxolane-2-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95931756
• LogD (pH = 7.4): 1.0027062
• Log P: 1.0032905
• Molar Refractivity: 106.5073 cm^3
• Polarizability: 41.66752 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -1.44
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4