3-[(3S)-3-hydroxy-3-phenylpropyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 770351
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1ccccc1)CCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C16H21N3O3/c20-13(12-4-2-1-3-5-12)6-11-19-14(21)16(18-15(19)22)7-9-17-10-8-16/h1-5,13,17,20H,6-11H2,(H,18,22)/t13-/m0/s1
• InChIKey: MOZCHVBZQWVEAC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-hydroxy-3-phenylpropyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3S)-3-hydroxy-3-phenylpropyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(3S)-3-hydroxy-3-phenylpropyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.619352
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.419878
• LogD (pH = 7.4): -2.7225413
• Log P: -0.35629353
• Molar Refractivity: 81.5795 cm^3
• Polarizability: 31.863386 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.69
• LOG S: -2.0
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4