4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 554937
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)nc(cc(n1)C)C
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H29N5O/c1-5-22-9-8-18(7-6-16(22)24)13-23(11-10-21(18)4)17-19-14(2)12-15(3)20-17/h12H,5-11,13H2,1-4H3
• InChIKey: XHDHLIAQLKIXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(4,6-dimethylpyrimidin-2-yl)-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7113832
• LogD (pH = 7.4): 0.06696431
• Log P: 0.81927055
• Molar Refractivity: 96.6894 cm^3
• Polarizability: 36.58334 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -3.98
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2