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

• ChemBase ID: 513363
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1
• InChI: InChI=1S/C21H30N6O2/c1-18-13-23-27(14-18)15-20(29)25-10-5-21(6-11-25)4-3-19(28)26(16-21)9-2-8-24-12-7-22-17-24/h7,12-14,17H,2-6,8-11,15-16H2,1H3
• InChIKey: NRYPIDPUOGLZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.648589
• LogD (pH = 7.4): -0.18431641
• Log P: -0.115649916
• Molar Refractivity: 121.6708 cm^3
• Polarizability: 42.07568 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -2.6
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 6