3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 639308
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCC(C)C)CCCn1c(ncc1)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCNCC2)CCCn1ccnc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-15(2)5-13-24-18(26)23(12-4-11-22-14-10-21-16(22)3)17(25)19(24)6-8-20-9-7-19/h10,14-15,20H,4-9,11-13H2,1-3H3
• InChIKey: GZVDDPFUEIEDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-3-[3-(2-methylimidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methylbutyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6622875
• LogD (pH = 7.4): -2.1966577
• Log P: 0.5699065
• Molar Refractivity: 100.7045 cm^3
• Polarizability: 39.028675 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.9
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7