8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 680454
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](Cc1ccc(Cl)cc1)N)CC2)C
• Canonical SMILES: N[C@@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O3/c1-20-11-17(24-16(20)23)6-8-21(9-7-17)15(22)14(19)10-12-2-4-13(18)5-3-12/h2-5,14H,6-11,19H2,1H3/t14-/m1/s1
• InChIKey: QLEMHYNZMYYNLR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(4-chloro-D-phenylalanyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4373336
• LogD (pH = 7.4): 0.25686365
• Log P: 0.9473046
• Molar Refractivity: 90.8032 cm^3
• Polarizability: 35.673973 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.52
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3