3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 775338
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NCCC1)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C23H34N4O3/c1-25(13-9-19-6-3-2-4-7-19)16-17-27-18-23(30-22(27)29)10-14-26(15-11-23)21(28)20-8-5-12-24-20/h2-4,6-7,20,24H,5,8-18H2,1H3/t20-/m0/s1
• InChIKey: KEJFBRPEWCKUIW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-L-prolyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.877982
• LogD (pH = 7.4): -2.2772188
• Log P: 1.2002823
• Molar Refractivity: 116.3331 cm^3
• Polarizability: 45.53729 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.86
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7