9-{2-[methyl(phenyl)amino]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 402333
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN(c1ccccc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)CN(c1ccccc1)C
• InChI: InChI=1S/C23H33N3O3/c1-24(19-6-3-2-4-7-19)17-22(28)25-13-11-23(12-14-25)10-9-21(27)26(18-23)16-20-8-5-15-29-20/h2-4,6-7,20H,5,8-18H2,1H3
• InChIKey: WRGJYGXWMQILJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[methyl(phenyl)amino]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-{2-[methyl(phenyl)amino]acetyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(N-methyl-N-phenylglycyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.591625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5028142
• LogD (pH = 7.4): 1.5028149
• Log P: 1.5028149
• Molar Refractivity: 113.6036 cm^3
• Polarizability: 43.70274 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -3.6
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5