8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 768959
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H]1NC[C@H](C1)O)CC2)C/C=C/c1ccccc1
• Canonical SMILES: O[C@@H]1CN[C@H](C1)C(=O)N1CCC2(CC1)CC(=O)N(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c26-18-13-19(23-15-18)21(28)24-11-8-22(9-12-24)14-20(27)25(16-22)10-4-7-17-5-2-1-3-6-17/h1-7,18-19,23,26H,8-16H2/b7-4+/t18-,19+/m0/s1
• InChIKey: UDYSVZLGAFGCKT-BBDZXRDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(4S)-4-hydroxy-D-prolyl]-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9261346
• LogD (pH = 7.4): -1.5646538
• Log P: 0.16993396
• Molar Refractivity: 108.4901 cm^3
• Polarizability: 42.003563 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.45
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4