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

• ChemBase ID: 392169
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCn1nccc1)CC2)CCCn1cncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1)CCn1cccn1
• InChI: InChI=1S/C21H30N6O2/c28-19-3-5-21(17-26(19)11-2-10-24-16-9-22-18-24)6-14-25(15-7-21)20(29)4-13-27-12-1-8-23-27/h1,8-9,12,16,18H,2-7,10-11,13-15,17H2
• InChIKey: UDDNVWQPAZWKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9250298
• LogD (pH = 7.4): -0.46072546
• Log P: -0.39205858
• Molar Refractivity: 121.329 cm^3
• Polarizability: 42.15192 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.28
• LOG S: -3.65
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 7