9-[(2R)-2-amino-3-methoxypropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 317483
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](N)COC)CC2)Cc1ccccc1
• Canonical SMILES: COC[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)N
• InChI: InChI=1S/C20H29N3O3/c1-26-14-17(21)19(25)22-11-9-20(10-12-22)8-7-18(24)23(15-20)13-16-5-3-2-4-6-16/h2-6,17H,7-15,21H2,1H3/t17-/m1/s1
• InChIKey: GPCRUYOSNLGVJZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-amino-3-methoxypropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R)-2-amino-3-methoxypropanoyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-(O-methyl-D-seryl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.197765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9055908
• LogD (pH = 7.4): -0.23158495
• Log P: 0.2669312
• Molar Refractivity: 100.1825 cm^3
• Polarizability: 39.289055 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.11
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 5