1-(azepan-1-yl)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}butane-1,4-dione

• ChemBase ID: 679943
• Molecular Formular: C21H38N4O2
• Molecular Mass: 378.55202
• Monoisotopic Mass: 378.29947648
• SMILES: C12(N(CCCN(C(=O)CCC(=O)N3CCCCCC3)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H38N4O2/c1-22-16-10-21(11-17-22)18-25(15-7-12-23(21)2)20(27)9-8-19(26)24-13-5-3-4-6-14-24/h3-18H2,1-2H3
• InChIKey: JWAKBHUTYGOWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}butane-1,4-dione
• IUPAC Traditional name: 1-(azepan-1-yl)-4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}butane-1,4-dione
• Synonyms: 11-(4-azepan-1-yl-4-oxobutanoyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.6282587
• LogD (pH = 7.4): -1.9812105
• Log P: 0.034925025
• Molar Refractivity: 109.7674 cm^3
• Polarizability: 42.69072 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.96