2-(2-phenylethyl)-8-[2-(pyrrolidin-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 560031
• Molecular Formular: C23H35N3O
• Molecular Mass: 369.5435
• Monoisotopic Mass: 369.27801276
• SMILES: N1(C(=O)CCC2(C1)CN(CCN1CCCC1)CCC2)CCc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCCN(C2)CCN1CCCC1
• InChI: InChI=1S/C23H35N3O/c27-22-9-12-23(20-26(22)16-10-21-7-2-1-3-8-21)11-6-15-25(19-23)18-17-24-13-4-5-14-24/h1-3,7-8H,4-6,9-20H2
• InChIKey: CDNFDIRMBRMVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-8-[2-(pyrrolidin-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-phenylethyl)-8-[2-(pyrrolidin-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-phenylethyl)-8-[2-(1-pyrrolidinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2127641
• LogD (pH = 7.4): 0.44719848
• Log P: 2.6681967
• Molar Refractivity: 111.9239 cm^3
• Polarizability: 43.73213 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.69
• LOG S: -5.05
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6