1,3-dimethyl-6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 635801
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)20-8-6-19(7-9-20)15-28-12-5-10-25(16-28)11-13-29(17-25)23(31)21-14-22(30)27(4)24(32)26(21)3/h6-9,14,18H,5,10-13,15-17H2,1-4H3
• InChIKey: OHVASZCZYHQTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.79370606
• LogD (pH = 7.4): 0.82554364
• Log P: 2.3773618
• Molar Refractivity: 126.2686 cm^3
• Polarizability: 47.964375 Å^3
• Polar Surface Area: 64.17 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: 3.15
• LOG S: -4.51
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 3