9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 573981
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: N1(C(=O)CCN2CCNCC2)CCC2(CCN(C(=O)CC2)C)CC1
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)C(=O)CCN1CCNCC1
• InChI: InChI=1S/C18H32N4O2/c1-20-11-5-18(4-2-16(20)23)6-12-22(13-7-18)17(24)3-10-21-14-8-19-9-15-21/h19H,2-15H2,1H3
• InChIKey: IQTASHYMNALZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 9-methyl-3-[3-(piperazin-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 9-methyl-3-(3-piperazin-1-ylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0701337
• LogD (pH = 7.4): -2.7206914
• Log P: -0.8171488
• Molar Refractivity: 95.0602 cm^3
• Polarizability: 37.170055 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.02
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3