1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 447318
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1)c1n(ccc1)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H27N3O4/c1-20-8-3-5-15(20)17(24)18(25)21-10-6-19(7-11-21)13-16(23)22(14-19)9-4-12-26-2/h3,5,8H,4,6-7,9-14H2,1-2H3
• InChIKey: DRAMQSIJZDBSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-(3-methoxypropyl)-8-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19258319
• LogD (pH = 7.4): -0.1925828
• Log P: -0.19258279
• Molar Refractivity: 97.8743 cm^3
• Polarizability: 37.33205 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.81
• LOG S: -2.45
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 6