8-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 853056
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H](Cc1ccc(cc1)OC)N)CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)CC(C)C)N
• InChI: InChI=1S/C22H33N3O3/c1-16(2)14-25-15-22(13-20(25)26)8-10-24(11-9-22)21(27)19(23)12-17-4-6-18(28-3)7-5-17/h4-7,16,19H,8-15,23H2,1-3H3/t19-/m0/s1
• InChIKey: UFHVFYQVYLPCNC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-(O-methyl-L-tyrosyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1652473
• LogD (pH = 7.4): 0.52787143
• Log P: 1.2446312
• Molar Refractivity: 109.5004 cm^3
• Polarizability: 42.954407 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -4.18
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6