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

• ChemBase ID: 671918
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3CC3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H27N3O2/c1-14-16(5-9-20-14)18(24)21-10-7-19(8-11-21)6-4-17(23)22(13-19)12-15-2-3-15/h5,9,15,20H,2-4,6-8,10-13H2,1H3
• InChIKey: DBBIHTQGKDCCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2158037
• LogD (pH = 7.4): 1.2158042
• Log P: 1.2158043
• Molar Refractivity: 93.9424 cm^3
• Polarizability: 35.607624 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.52
• LOG S: -2.05
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3