9-(cyclopropylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 515856
• Molecular Formular: C21H33N5O
• Molecular Mass: 371.51962
• Monoisotopic Mass: 371.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C21H33N5O/c1-4-18-13-22-16(2)23-20(18)26-12-11-24(3)21(15-26)8-7-19(27)25(10-9-21)14-17-5-6-17/h13,17H,4-12,14-15H2,1-3H3
• InChIKey: ZYXZPKPVHYIUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(cyclopropylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-(cyclopropylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-(cyclopropylmethyl)-4-(5-ethyl-2-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6564918
• LogD (pH = 7.4): 1.5121957
• Log P: 2.3182664
• Molar Refractivity: 109.3339 cm^3
• Polarizability: 41.375935 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -4.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4