(3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 545185
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(25)16-14-22(13-15(16)17-7-1-4-10-21-17)19(26)20(8-2-3-9-20)23-11-5-6-12-23/h1,4,7,10,15-16H,2-3,5-6,8-9,11-14H2,(H,24,25)/t15-,16-/m1/s1
• InChIKey: PADVGEAEPWKMNR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-(pyridin-2-yl)-1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-(2-pyridinyl)-1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7867758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1945052
• LogD (pH = 7.4): -1.1674616
• Log P: -1.1627344
• Molar Refractivity: 97.244 cm^3
• Polarizability: 38.125343 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.69
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4