2-[3-(1H-imidazol-1-yl)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 840957
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)CCCn1cncc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C20H30N6O/c1-17-13-22-18(23-17)14-24-10-5-20(6-11-24)4-3-19(27)26(15-20)9-2-8-25-12-7-21-16-25/h7,12-13,16H,2-6,8-11,14-15H2,1H3,(H,22,23)
• InChIKey: RLIYCXRFEFJAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(4-methyl-1H-imidazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4641395
• LogD (pH = 7.4): -0.47882864
• Log P: -0.14786083
• Molar Refractivity: 105.442 cm^3
• Polarizability: 40.535744 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.44
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6