2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 368377
• Molecular Formular: C17H32N4O
• Molecular Mass: 308.46218
• Monoisotopic Mass: 308.25761166
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)C(CCC(C)C)CC)N(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N=C(NC2=O)N(C)C)CCC(C)C
• InChI: InChI=1S/C17H32N4O/c1-6-14(8-7-13(2)3)21-11-9-17(10-12-21)15(22)18-16(19-17)20(4)5/h13-14H,6-12H2,1-5H3,(H,18,19,22)
• InChIKey: CPRWHPIKTJFFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-(6-methylheptan-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(1-ethyl-4-methylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.027331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3914717
• LogD (pH = 7.4): -0.23637725
• Log P: 2.4087307
• Molar Refractivity: 90.7515 cm^3
• Polarizability: 35.17969 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.32
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6