4-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 765950
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2cc(n(c2C)C)C#N)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-16-17(11-18(12-21)22(16)2)13-23-8-4-6-20(14-23)7-5-19(25)24(15-20)9-10-26-3/h11H,4-10,13-15H2,1-3H3
• InChIKey: VDSLVPBRJOOANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• Synonyms: 4-{[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7654562
• LogD (pH = 7.4): -0.033924922
• Log P: 1.1873367
• Molar Refractivity: 103.0566 cm^3
• Polarizability: 39.304276 Å^3
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -3.02
• Polar Surface Area: 61.5 Å^2
• Rotatable Bonds: 5