(2S)-1-[2-(adamantan-1-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 326538
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)CC23CC4CC(C2)CC(C3)C4)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H25NO3/c19-15(18-3-1-2-14(18)16(20)21)10-17-7-11-4-12(8-17)6-13(5-11)9-17/h11-14H,1-10H2,(H,20,21)/t11?,12?,13?,14-,17?/m0/s1
• InChIKey: YMRJLHIMXQEODL-ZZTKBFGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(adamantan-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(adamantan-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(1-adamantylacetyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.14218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6749754
• LogD (pH = 7.4): -1.0234145
• Log P: 2.0485573
• Molar Refractivity: 77.924 cm^3
• Polarizability: 30.867512 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.81
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3