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

• ChemBase ID: 340432
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](N)COC)CC2)C1CCC1
• Canonical SMILES: COC[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCC1)N
• InChI: InChI=1S/C17H29N3O3/c1-23-11-14(18)16(22)19-9-7-17(8-10-19)6-5-15(21)20(12-17)13-3-2-4-13/h13-14H,2-12,18H2,1H3/t14-/m1/s1
• InChIKey: KGERTPBVCPYDBK-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-amino-3-methoxypropanoyl]-2-cyclobutyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R)-2-amino-3-methoxypropanoyl]-2-cyclobutyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclobutyl-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): -2.7199311
• LogD (pH = 7.4): -1.0459249
• Log P: -0.5474087
• Molar Refractivity: 87.3821 cm^3
• Polarizability: 34.51325 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.23
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4