2-[3-(dimethylamino)propyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 340074
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-17-6-7-18(22-17)20(27)24-14-10-21(11-15-24)9-8-19(26)25(16-21)13-5-12-23(2)3/h6-7,22H,4-5,8-16H2,1-3H3
• InChIKey: FSCYOTSIRXAQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-(5-ethyl-1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.367368
• LogD (pH = 7.4): -0.93592626
• Log P: 0.9563548
• Molar Refractivity: 109.2864 cm^3
• Polarizability: 41.53851 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.16
• LOG S: -3.38
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 6