8-(1-methylazepane-2-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 577961
• Molecular Formular: C20H35N3O3
• Molecular Mass: 365.5102
• Monoisotopic Mass: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1N(C)CCCCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCCCN1C)C
• InChI: InChI=1S/C20H35N3O3/c1-16(2)8-12-23-15-20(26-19(23)25)9-13-22(14-10-20)18(24)17-7-5-4-6-11-21(17)3/h16-17H,4-15H2,1-3H3
• InChIKey: YXGPNZLKSSKEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methylazepane-2-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1-methylazepane-2-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(1-methylazepan-2-yl)carbonyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7853033
• LogD (pH = 7.4): 0.9731416
• Log P: 2.051607
• Molar Refractivity: 101.8653 cm^3
• Polarizability: 40.024403 Å^3
• Polar Surface Area: 53.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.15
• LOG S: -4.55
• Polar Surface Area: 53.09 Å^2