1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione

• ChemBase ID: 494853
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(=O)c1ccccc1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c24-18-8-9-21(15-23(18)14-16-6-7-16)10-12-22(13-11-21)20(26)19(25)17-4-2-1-3-5-17/h1-5,16H,6-15H2
• InChIKey: UGUCGAIYULMTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[2-(cyclopropylmethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-(cyclopropylmethyl)-9-[oxo(phenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7960172
• LogD (pH = 7.4): 1.7960176
• Log P: 1.7960176
• Molar Refractivity: 98.9754 cm^3
• Polarizability: 38.234955 Å^3
• Polar Surface Area: 57.69 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: 1.46
• LOG S: -3.03
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4