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

• ChemBase ID: 500907
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C(=O)(c1n(ccc1)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H29N3O3/c1-21-10-2-5-17(21)19(25)22-11-8-20(9-12-22)7-6-18(24)23(15-20)14-16-4-3-13-26-16/h2,5,10,16H,3-4,6-9,11-15H2,1H3
• InChIKey: YVENLUBJLHDSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79793155
• LogD (pH = 7.4): 0.7979319
• Log P: 0.7979319
• Molar Refractivity: 99.8796 cm^3
• Polarizability: 38.152893 Å^3
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.74
• LOG S: -2.5
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 3