7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 385856
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: c1(N2CC3(N(CCC2)C)CCNCC3)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCN(C2(C1)CCNCC2)C)C
• InChI: InChI=1S/C17H29N5/c1-13-14(2)19-15(3)20-16(13)22-11-5-10-21(4)17(12-22)6-8-18-9-7-17/h18H,5-12H2,1-4H3
• InChIKey: DDWOWHKXSUZTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 7-methyl-11-(trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 7-methyl-11-(2,5,6-trimethylpyrimidin-4-yl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.906322
• LogD (pH = 7.4): -1.7817988
• Log P: 1.415798
• Molar Refractivity: 92.683 cm^3
• Polarizability: 34.980877 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -1.8
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 1