8-[(2S)-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 500091
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](NC)C)CC2)CCOc1ccccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCOc1ccccc1)C
• InChI: InChI=1S/C19H27N3O4/c1-15(20-2)17(23)21-10-8-19(9-11-21)14-22(18(24)26-19)12-13-25-16-6-4-3-5-7-16/h3-7,15,20H,8-14H2,1-2H3/t15-/m0/s1
• InChIKey: YTYXYENIWTYQBK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2S)-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(2S)-2-(methylamino)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(N-methyl-L-alanyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.254882
• LogD (pH = 7.4): -0.75490695
• Log P: 0.7635636
• Molar Refractivity: 96.7062 cm^3
• Polarizability: 38.147655 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.31
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6