9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 833979
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(n(cc1)C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2ccn(c2C)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-16-17(6-10-22(16)4)19(26)23-11-8-20(9-12-23)7-5-18(25)24(15-20)14-13-21(2)3/h6,10H,5,7-9,11-15H2,1-4H3
• InChIKey: MLJVLTPEMFSDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1771295
• LogD (pH = 7.4): -0.42181563
• Log P: 0.67754763
• Molar Refractivity: 104.9162 cm^3
• Polarizability: 39.61909 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.24
• LOG S: -3.34
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 4