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

• ChemBase ID: 337291
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(c1n(ccc1)C)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C21H29N5O2/c1-23-10-2-4-18(23)20(28)25-13-7-21(8-14-25)6-5-19(27)26(16-21)12-3-11-24-15-9-22-17-24/h2,4,9-10,15,17H,3,5-8,11-14,16H2,1H3
• InChIKey: YZSIXUNOCUIUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18660684
• LogD (pH = 7.4): 0.27756435
• Log P: 0.34622955
• Molar Refractivity: 108.4308 cm^3
• Polarizability: 40.907463 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.64
• LOG S: -2.76
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 5