2-methyl-4-phenyl-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 692890
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCc1cnccc1)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)CCc2cccnc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-26-18-24(16-21(23(26)29)20-7-3-2-4-8-20)11-14-27(15-12-24)22(28)10-9-19-6-5-13-25-17-19/h2-8,13,17,21H,9-12,14-16,18H2,1H3
• InChIKey: VWMNBQOLKADCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-4-phenyl-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-4-phenyl-9-(3-pyridin-3-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9477216
• LogD (pH = 7.4): 2.0383112
• Log P: 2.0396335
• Molar Refractivity: 113.2569 cm^3
• Polarizability: 43.920914 Å^3
• Polar Surface Area: 53.51 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: 2.28
• LOG S: -2.7
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4