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

• ChemBase ID: 639428
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)CCCOC)CCCn1cncc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCNCC2)CCCn1ccnc1
• InChI: InChI=1S/C17H27N5O3/c1-25-13-3-11-22-16(24)21(10-2-9-20-12-8-19-14-20)15(23)17(22)4-6-18-7-5-17/h8,12,14,18H,2-7,9-11,13H2,1H3
• InChIKey: YCVCRIHUCYFYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.903243
• LogD (pH = 7.4): -3.7413485
• Log P: -1.1510922
• Molar Refractivity: 93.7505 cm^3
• Polarizability: 36.15033 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.59
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8