4-(2-ethylpyrimidine-5-carbonyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 830130
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C20H31N5O3/c1-4-17-21-13-16(14-22-17)19(27)25-10-9-23(2)20(15-25)6-5-18(26)24(8-7-20)11-12-28-3/h13-14H,4-12,15H2,1-3H3
• InChIKey: DVLFOXOFUHCGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethylpyrimidine-5-carbonyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(2-ethylpyrimidine-5-carbonyl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(2-ethylpyrimidin-5-yl)carbonyl]-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.326546
• LogD (pH = 7.4): -0.7185563
• Log P: -0.40526786
• Molar Refractivity: 107.5498 cm^3
• Polarizability: 40.927326 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.48
• LOG S: -2.94
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5